============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. TRP 9 1.040 6.179 0.197 -17.674 -99.200 -91.000 TRP6 9 1.020 5.218 -1.737 -18.641 -99.200 -91.000 PHE 14 1.000 -1.178 3.990 -6.831 -99.200 -91.000 TYR 16 0.840 1.699 10.231 -13.959 -99.200 -91.000 PHE 26 1.000 19.645 6.385 -9.381 -99.200 -91.000 HIS 38 0.900 0.707 7.920 -17.196 -99.200 -91.000 PHE 46 1.000 6.292 -7.270 -14.614 -99.200 -91.000 PHE 60 1.000 7.814 2.025 -7.759 -99.200 -91.000 TYR 61 0.840 -1.404 -2.911 -10.046 -99.200 -91.000 HIS 63 0.900 -0.648 -6.912 -0.921 -99.200 -91.000 PHE 66 1.000 4.626 -6.553 -7.199 -99.200 -91.000 TYR 69 0.840 2.801 -9.208 -11.826 -99.200 -91.000 PHE 84 1.000 15.855 -0.779 2.636 -99.200 -91.000 TYR 89 0.840 5.700 0.713 10.432 -99.200 -91.000 PHE 91 1.000 1.824 -3.539 8.282 -99.200 -91.000 TRP 93 1.040 10.567 -5.755 5.401 -99.200 -91.000 TRP6 93 1.020 11.603 -5.338 3.316 -99.200 -91.000 TYR 98 0.840 4.049 -16.918 -4.274 -99.200 -91.000 TYR 105 0.840 13.842 -3.363 -2.253 -99.200 -91.000 TYR 110 0.840 -3.144 1.158 -2.095 -99.200 -91.000 TYR 116 0.840 -17.775 13.001 6.301 -99.200 -91.000 TRP 128 1.040 -22.596 0.054 2.445 -99.200 -91.000 TRP6 128 1.020 -22.308 1.067 0.325 -99.200 -91.000 PHE 148 1.000 -19.414 2.854 -4.837 -99.200 -91.000 TYR 154 0.840 -8.919 -1.751 -3.682 -99.200 -91.000 PHE 155 1.000 -12.549 2.465 -6.639 -99.200 -91.000 TRP 157 1.040 -13.783 -8.089 -1.662 -99.200 -91.000 TRP6 157 1.020 -14.877 -9.995 -2.540 -99.200 -91.000 TYR 166 0.840 -14.702 -17.094 2.039 -99.200 -91.000 PHE 168 1.000 -8.435 -17.417 -3.869 -99.200 -91.000 TYR 170 0.840 -4.440 -16.759 7.114 -99.200 -91.000 TYR 175 0.840 -4.783 -16.148 2.131 -99.200 -91.000 PHE 193 1.000 -28.080 -1.727 0.162 -99.200 -91.000 HIS 202 0.900 -32.214 5.470 -4.218 -99.200 -91.000 TYR 209 0.840 -10.517 7.507 -9.827 -99.200 -91.000 PHE 216 1.000 -16.565 14.322 -2.169 -99.200 -91.000 TRP 229 1.040 -6.200 6.836 -5.580 -99.200 -91.000 TRP6 229 1.020 -6.245 4.779 -4.419 -99.200 -91.000 TRP 231 1.040 -7.553 11.340 0.907 -99.200 -91.000 TRP6 231 1.020 -6.088 10.501 2.567 -99.200 -91.000 TYR 241 0.840 -11.152 16.172 1.758 -99.200 -91.000 PHE 249 1.000 -25.711 -5.545 3.008 -99.200 -91.000 PHE 257 1.000 -9.702 -8.536 -0.349 -99.200 -91.000 PHE 278 1.000 14.369 5.311 -8.201 -99.200 -91.000 TYR 282 0.840 19.627 8.450 -5.077 -99.200 -91.000 TYR 306 0.840 7.028 10.724 4.502 -99.200 -91.000 PHE 338 1.000 -11.466 -12.111 -5.488 -99.200 -91.000 TRP 339 1.040 -8.217 -8.517 -7.569 -99.200 -91.000 TRP6 339 1.020 -9.952 -7.553 -6.274 -99.200 -91.000 TYR 340 0.840 -11.843 -12.095 -16.837 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hpiB1 ILE 2 HA -0.05 -0.12 0.14 -0.75 4.18 3.40 3hpiB1 ILE 2 HB -0.06 -0.12 0.01 -0.04 1.89 1.68 3hpiB1 ILE 2 HG12 -0.07 0.12 -0.07 -0.04 1.49 1.43 3hpiB1 ILE 2 HG13 -0.06 -0.02 -0.00 -0.04 1.21 1.09 3hpiB1 ILE 2 HG23 -0.11 -0.00 -0.08 -0.04 0.93 0.69 3hpiB1 ILE 2 HD13 -0.04 -0.02 -0.36 -0.04 0.88 0.43 3hpiB1 GLU 3 H -0.03 0.24 0.08 -0.55 8.60 8.35 3hpiB1 GLU 3 HA -0.02 0.15 0.62 -0.75 4.29 4.28 3hpiB1 GLU 3 HB2 -0.01 -0.06 -0.02 -0.04 2.09 1.95 3hpiB1 GLU 3 HB3 -0.01 -0.09 0.02 -0.04 1.99 1.87 3hpiB1 GLU 3 HG2 -0.01 0.23 0.09 -0.04 2.34 2.60 3hpiB1 GLU 3 HG3 -0.01 -0.01 -0.40 -0.04 2.34 1.88 3hpiB1 GLU 4 H -0.01 0.20 0.13 -0.55 8.60 8.37 3hpiB1 GLU 4 HA -0.01 0.10 0.32 -0.75 4.29 3.95 3hpiB1 GLU 4 HB2 -0.01 0.02 0.16 -0.04 2.09 2.22 3hpiB1 GLU 4 HB3 -0.01 -0.02 0.08 -0.04 1.99 2.00 3hpiB1 GLU 4 HG2 -0.00 -0.00 0.14 -0.04 2.34 2.43 3hpiB1 GLU 4 HG3 -0.01 0.11 0.20 -0.04 2.34 2.60 3hpiB1 GLY 5 H -0.01 -0.03 -0.57 -0.55 8.43 7.28 3hpiB1 GLY 5 HA2 0.00 0.25 0.99 -0.51 4.01 4.74 3hpiB1 GLY 5 HA3 -0.00 -0.02 0.28 -0.51 4.01 3.75 3hpiB1 LYS 6 H -0.01 0.50 0.04 -0.55 8.42 8.39 3hpiB1 LYS 6 HA 0.02 0.14 0.75 -0.75 4.32 4.48 3hpiB1 LYS 6 HB2 0.00 0.23 0.19 -0.04 1.87 2.24 3hpiB1 LYS 6 HB3 -0.00 -0.02 -0.16 -0.04 1.79 1.57 3hpiB1 LYS 6 HG2 -0.01 -0.12 -0.09 -0.04 1.46 1.20 3hpiB1 LYS 6 HG3 -0.02 -0.02 -0.37 -0.04 1.46 1.01 3hpiB1 LYS 6 HD2 -0.00 0.03 -0.14 -0.04 1.69 1.54 3hpiB1 LYS 6 HD3 -0.00 -0.01 -0.10 -0.04 1.68 1.52 3hpiB1 LYS 6 HE2 -0.01 0.02 -0.19 -0.04 2.99 2.76 3hpiB1 LYS 6 HE3 -0.01 -0.03 -0.20 -0.04 2.99 2.71 3hpiB1 LEU 7 H -0.02 0.64 0.27 -0.55 8.37 8.73 3hpiB1 LEU 7 HA -0.06 0.16 1.06 -0.75 4.35 4.76 3hpiB1 LEU 7 HB2 -0.16 0.01 0.05 -0.04 1.64 1.50 3hpiB1 LEU 7 HB3 -0.20 -0.02 -0.10 -0.04 1.64 1.27 3hpiB1 LEU 7 HG -0.00 0.01 -0.37 -0.04 1.64 1.24 3hpiB1 LEU 7 HD13 -0.28 -0.00 -0.25 -0.04 0.93 0.35 3hpiB1 LEU 7 HD23 -0.06 0.02 -0.09 -0.04 0.89 0.72 3hpiB1 VAL 8 H -0.07 0.14 0.23 -0.55 8.24 7.99 3hpiB1 VAL 8 HA -0.01 0.24 1.02 -0.75 4.13 4.63 3hpiB1 VAL 8 HB -0.10 -0.12 0.25 -0.04 2.12 2.11 3hpiB1 VAL 8 HG13 0.04 0.02 -0.12 -0.04 0.97 0.86 3hpiB1 VAL 8 HG23 -0.01 0.03 -0.09 -0.04 0.95 0.84 3hpiB1 ILE 9 H 0.06 0.96 0.44 -0.55 8.25 9.15 3hpiB1 ILE 9 HA 0.08 0.26 1.17 -0.75 4.18 4.93 3hpiB1 ILE 9 HB 0.04 -0.02 0.01 -0.04 1.89 1.88 3hpiB1 ILE 9 HG12 0.00 0.02 -0.17 -0.04 1.49 1.30 3hpiB1 ILE 9 HG13 -0.14 -0.05 -0.42 -0.04 1.21 0.55 3hpiB1 ILE 9 HG23 0.21 -0.01 -0.25 -0.04 0.93 0.84 3hpiB1 ILE 9 HD13 -0.33 -0.00 -0.19 -0.04 0.88 0.31 3hpiB1 TRP 10 H 0.32 0.62 0.41 -0.55 7.97 8.77 3hpiB1 TRP 10 HA 0.03 0.31 1.06 -0.75 4.62 5.27 3hpiB1 TRP 10 HB2 0.05 0.05 0.22 -0.04 3.23 3.51 3hpiB1 TRP 10 HB3 0.04 -0.05 0.01 -0.04 3.23 3.19 3hpiB1 TRP 10 HD1 -0.01 0.14 -0.37 -0.04 7.22 6.94 3hpiB1 TRP 10 HE1 -0.03 0.03 -0.14 -0.04 10.20 10.03 3hpiB1 TRP 10 HE3 0.04 -0.03 -0.03 -0.04 7.59 7.54 3hpiB1 TRP 10 HZ2 -0.03 0.04 -0.10 -0.04 7.44 7.31 3hpiB1 TRP 10 HZ3 0.04 -0.03 -0.16 -0.04 7.13 6.94 3hpiB1 TRP 10 HH2 -0.03 0.04 -0.11 -0.04 7.19 7.04 3hpiB1 ILE 11 H 0.13 0.66 0.41 -0.55 8.25 8.90 3hpiB1 ILE 11 HA 0.32 0.23 0.81 -0.75 4.18 4.79 3hpiB1 ILE 11 HB 0.04 0.04 -0.20 -0.04 1.89 1.73 3hpiB1 ILE 11 HG12 0.24 0.11 -0.19 -0.04 1.49 1.60 3hpiB1 ILE 11 HG13 0.35 -0.02 0.09 -0.04 1.21 1.59 3hpiB1 ILE 11 HG23 0.10 0.03 -0.22 -0.04 0.93 0.80 3hpiB1 ILE 11 HD13 -0.06 -0.01 -0.18 -0.04 0.88 0.58 3hpiB1 ASN 12 H 0.18 0.24 0.17 -0.55 8.53 8.58 3hpiB1 ASN 12 HA -0.10 0.02 0.44 -0.75 4.76 4.37 3hpiB1 ASN 12 HB2 -0.20 0.07 0.20 -0.04 2.88 2.91 3hpiB1 ASN 12 HB3 -1.15 -0.02 0.13 -0.04 2.79 1.71 3hpiB1 ASN 12 HD21 -0.45 0.02 0.04 -0.04 7.03 6.59 3hpiB1 ASN 12 HD22 -0.52 0.01 0.07 -0.04 7.74 7.26 3hpiB1 GLY 13 H -0.17 0.13 0.18 -0.55 8.43 8.02 3hpiB1 GLY 13 HA2 -0.07 0.13 0.35 -0.51 4.01 3.90 3hpiB1 GLY 13 HA3 -0.10 0.05 0.37 -0.51 4.01 3.82 3hpiB1 LEU 14 H -0.61 -0.09 -0.51 -0.55 8.37 6.61 3hpiB1 LEU 14 HA -0.30 0.15 0.51 -0.75 4.35 3.95 3hpiB1 LEU 14 HB2 -1.33 -0.08 -0.01 -0.04 1.64 0.18 3hpiB1 LEU 14 HB3 -1.13 0.02 -0.04 -0.04 1.64 0.45 3hpiB1 LEU 14 HG -0.59 -0.08 -0.02 -0.04 1.64 0.91 3hpiB1 LEU 14 HD13 -0.72 -0.01 -0.01 -0.04 0.93 0.14 3hpiB1 LEU 14 HD23 -0.67 0.02 -0.02 -0.04 0.89 0.18 3hpiB1 PHE 15 H -0.49 0.32 -0.18 -0.55 8.34 7.43 3hpiB1 PHE 15 HA -0.06 0.21 0.60 -0.75 4.62 4.62 3hpiB1 PHE 15 HB2 -0.05 0.05 -0.08 -0.04 3.15 3.02 3hpiB1 PHE 15 HB3 -0.04 -0.03 0.04 -0.04 3.06 2.98 3hpiB1 PHE 15 HD2 -0.16 0.08 -0.17 -0.04 7.28 6.99 3hpiB1 PHE 15 HE2 -0.84 -0.03 -0.07 -0.04 7.38 6.40 3hpiB1 PHE 15 HZ -0.59 -0.03 -0.05 -0.04 7.32 6.60 3hpiB1 GLY 16 H 0.12 0.21 0.03 -0.55 8.43 8.25 3hpiB1 GLY 16 HA2 -0.12 0.17 0.43 -0.51 4.01 3.98 3hpiB1 GLY 16 HA3 -0.01 0.13 0.44 -0.51 4.01 4.06 3hpiB1 TYR 17 H -0.16 0.65 0.03 -0.55 8.29 8.26 3hpiB1 TYR 17 HA -0.04 0.03 0.32 -0.75 4.56 4.12 3hpiB1 TYR 17 HB2 0.00 -0.00 -0.13 -0.04 3.06 2.89 3hpiB1 TYR 17 HB3 -0.03 0.07 -0.14 -0.04 2.98 2.83 3hpiB1 TYR 17 HD2 -0.11 0.05 -0.19 -0.04 7.15 6.85 3hpiB1 TYR 17 HE2 -0.26 0.09 0.03 -0.04 6.85 6.66 3hpiB1 ASN 18 H -0.54 0.17 -0.16 -0.55 8.53 7.45 3hpiB1 ASN 18 HA 0.03 0.11 0.43 -0.75 4.76 4.57 3hpiB1 ASN 18 HB2 -0.25 0.00 0.05 -0.04 2.88 2.65 3hpiB1 ASN 18 HB3 -0.08 0.07 -0.04 -0.04 2.79 2.70 3hpiB1 ASN 18 HD21 -0.11 0.02 -0.00 -0.04 7.03 6.90 3hpiB1 ASN 18 HD22 -0.23 0.05 0.00 -0.04 7.74 7.53 3hpiB1 GLY 19 H -0.08 0.06 -0.34 -0.55 8.43 7.53 3hpiB1 GLY 19 HA2 -0.00 0.12 0.42 -0.51 4.01 4.04 3hpiB1 GLY 19 HA3 -0.01 0.19 0.28 -0.51 4.01 3.96 3hpiB1 LEU 20 H -0.00 0.52 -0.11 -0.55 8.37 8.23 3hpiB1 LEU 20 HA 0.03 0.03 0.34 -0.75 4.35 4.00 3hpiB1 LEU 20 HB2 -0.09 0.02 0.01 -0.04 1.64 1.54 3hpiB1 LEU 20 HB3 0.00 0.10 0.05 -0.04 1.64 1.74 3hpiB1 LEU 20 HG 0.01 -0.00 -0.29 -0.04 1.64 1.31 3hpiB1 LEU 20 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 3hpiB1 LEU 20 HD23 -0.44 -0.01 -0.17 -0.04 0.89 0.23 3hpiB1 ALA 21 H 0.06 0.50 -0.36 -0.55 8.40 8.06 3hpiB1 ALA 21 HA 0.07 -0.00 0.36 -0.75 4.34 4.02 3hpiB1 ALA 21 HB3 0.08 0.06 0.09 -0.04 1.41 1.60 3hpiB1 GLU 22 H 0.05 0.35 -0.48 -0.55 8.60 7.98 3hpiB1 GLU 22 HA 0.06 0.03 0.45 -0.75 4.29 4.08 3hpiB1 GLU 22 HB2 0.04 0.19 0.13 -0.04 2.09 2.40 3hpiB1 GLU 22 HB3 0.04 -0.06 0.05 -0.04 1.99 1.98 3hpiB1 GLU 22 HG2 0.03 -0.07 0.04 -0.04 2.34 2.30 3hpiB1 GLU 22 HG3 0.02 0.44 0.28 -0.04 2.34 3.04 3hpiB1 VAL 23 H 0.09 0.39 -0.19 -0.55 8.24 7.98 3hpiB1 VAL 23 HA 0.12 0.03 0.40 -0.75 4.13 3.92 3hpiB1 VAL 23 HB 0.18 0.15 0.07 -0.04 2.12 2.47 3hpiB1 VAL 23 HG13 -0.05 -0.02 -0.18 -0.04 0.97 0.67 3hpiB1 VAL 23 HG23 0.02 0.04 0.05 -0.04 0.95 1.01 3hpiB1 GLY 24 H 0.19 0.45 -0.29 -0.55 8.43 8.23 3hpiB1 GLY 24 HA2 0.35 -0.02 0.40 -0.51 4.01 4.24 3hpiB1 GLY 24 HA3 0.12 0.06 0.26 -0.51 4.01 3.94 3hpiB1 LYS 25 H 0.12 0.47 -0.24 -0.55 8.42 8.21 3hpiB1 LYS 25 HA 0.08 0.00 0.45 -0.75 4.32 4.10 3hpiB1 LYS 25 HB2 0.08 0.18 0.22 -0.04 1.87 2.31 3hpiB1 LYS 25 HB3 0.06 -0.06 0.04 -0.04 1.79 1.79 3hpiB1 LYS 25 HG2 0.05 -0.06 0.04 -0.04 1.46 1.46 3hpiB1 LYS 25 HG3 0.07 0.18 0.08 -0.04 1.46 1.75 3hpiB1 LYS 25 HD2 0.05 -0.04 -0.11 -0.04 1.69 1.55 3hpiB1 LYS 25 HD3 0.06 -0.05 -0.01 -0.04 1.68 1.63 3hpiB1 LYS 25 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 3hpiB1 LYS 25 HE3 0.04 0.01 0.00 -0.04 2.99 3.00 3hpiB1 LYS 26 H 0.16 0.44 -0.22 -0.55 8.42 8.24 3hpiB1 LYS 26 HA 0.12 0.04 0.45 -0.75 4.32 4.17 3hpiB1 LYS 26 HB2 0.13 0.02 0.09 -0.04 1.87 2.06 3hpiB1 LYS 26 HB3 0.24 0.11 0.09 -0.04 1.79 2.19 3hpiB1 LYS 26 HG2 0.29 -0.00 -0.14 -0.04 1.46 1.57 3hpiB1 LYS 26 HG3 0.13 -0.02 0.05 -0.04 1.46 1.57 3hpiB1 LYS 26 HD2 0.07 -0.01 -0.02 -0.04 1.69 1.69 3hpiB1 LYS 26 HD3 0.10 -0.00 -0.03 -0.04 1.68 1.70 3hpiB1 LYS 26 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 3hpiB1 LYS 26 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 3hpiB1 PHE 27 H 0.30 0.41 -0.24 -0.55 8.34 8.26 3hpiB1 PHE 27 HA -0.34 0.01 0.40 -0.75 4.62 3.94 3hpiB1 PHE 27 HB2 0.01 0.04 0.10 -0.04 3.15 3.26 3hpiB1 PHE 27 HB3 0.02 0.16 0.16 -0.04 3.06 3.35 3hpiB1 PHE 27 HD2 -1.13 0.06 -0.11 -0.04 7.28 6.06 3hpiB1 PHE 27 HE2 -0.18 -0.01 -0.17 -0.04 7.38 6.98 3hpiB1 PHE 27 HZ -0.04 -0.02 -0.07 -0.04 7.32 7.15 3hpiB1 GLU 28 H 0.13 0.56 -0.09 -0.55 8.60 8.65 3hpiB1 GLU 28 HA -0.14 -0.04 0.33 -0.75 4.29 3.68 3hpiB1 GLU 28 HB2 -0.00 -0.04 -0.32 -0.04 2.09 1.69 3hpiB1 GLU 28 HB3 0.06 0.01 0.18 -0.04 1.99 2.20 3hpiB1 GLU 28 HG2 0.04 0.20 0.11 -0.04 2.34 2.66 3hpiB1 GLU 28 HG3 0.01 -0.01 -0.45 -0.04 2.34 1.86 3hpiB1 LYS 29 H 0.04 0.42 -0.31 -0.55 8.42 8.01 3hpiB1 LYS 29 HA 0.00 0.00 0.37 -0.75 4.32 3.94 3hpiB1 LYS 29 HB2 0.04 0.01 0.12 -0.04 1.87 2.00 3hpiB1 LYS 29 HB3 0.06 0.14 0.16 -0.04 1.79 2.11 3hpiB1 LYS 29 HG2 0.03 0.02 -0.24 -0.04 1.46 1.22 3hpiB1 LYS 29 HG3 0.02 -0.04 0.05 -0.04 1.46 1.44 3hpiB1 LYS 29 HD2 0.04 -0.02 -0.00 -0.04 1.69 1.66 3hpiB1 LYS 29 HD3 0.05 0.00 -0.01 -0.04 1.68 1.68 3hpiB1 LYS 29 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 3hpiB1 LYS 29 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.92 3hpiB1 ASP 30 H -0.02 0.37 -0.29 -0.55 8.40 7.91 3hpiB1 ASP 30 HA -0.00 0.13 0.73 -0.75 4.63 4.73 3hpiB1 ASP 30 HB2 0.06 0.04 0.08 -0.04 2.71 2.85 3hpiB1 ASP 30 HB3 0.07 -0.07 0.04 -0.04 2.70 2.70 3hpiB1 THR 31 H -0.29 0.58 0.12 -0.55 8.28 8.14 3hpiB1 THR 31 HA -0.17 0.19 0.88 -0.75 4.39 4.54 3hpiB1 THR 31 HB -0.70 -0.01 0.03 -0.04 4.32 3.60 3hpiB1 THR 31 HG23 -0.95 -0.12 -0.13 -0.04 1.22 -0.03 3hpiB1 GLY 32 H -0.14 0.63 0.04 -0.55 8.43 8.41 3hpiB1 GLY 32 HA2 -0.06 0.08 0.33 -0.51 4.01 3.85 3hpiB1 GLY 32 HA3 -0.06 0.08 0.57 -0.51 4.01 4.08 3hpiB1 ILE 33 H -0.21 -0.00 -0.60 -0.55 8.25 6.89 3hpiB1 ILE 33 HA -0.03 0.14 0.55 -0.75 4.18 4.10 3hpiB1 ILE 33 HB -0.13 -0.08 -0.05 -0.04 1.89 1.58 3hpiB1 ILE 33 HG12 0.01 -0.09 -0.07 -0.04 1.49 1.30 3hpiB1 ILE 33 HG13 -0.01 0.22 0.01 -0.04 1.21 1.38 3hpiB1 ILE 33 HG23 0.11 0.01 -0.22 -0.04 0.93 0.79 3hpiB1 ILE 33 HD13 -0.11 -0.05 -0.14 -0.04 0.88 0.54 3hpiB1 LYS 34 H 0.01 0.17 0.22 -0.55 8.42 8.27 3hpiB1 LYS 34 HA 0.03 0.11 0.62 -0.75 4.32 4.32 3hpiB1 LYS 34 HB2 0.01 0.07 0.11 -0.04 1.87 2.01 3hpiB1 LYS 34 HB3 0.01 -0.06 0.04 -0.04 1.79 1.74 3hpiB1 LYS 34 HG2 0.02 0.03 0.01 -0.04 1.46 1.47 3hpiB1 LYS 34 HG3 0.01 -0.01 -0.03 -0.04 1.46 1.39 3hpiB1 LYS 34 HD2 0.01 -0.06 -0.27 -0.04 1.69 1.34 3hpiB1 LYS 34 HD3 0.02 0.05 -0.29 -0.04 1.68 1.42 3hpiB1 LYS 34 HE2 0.03 0.02 -0.03 -0.04 2.99 2.96 3hpiB1 LYS 34 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.89 3hpiB1 VAL 35 H 0.04 0.24 0.15 -0.55 8.24 8.12 3hpiB1 VAL 35 HA -0.05 0.26 1.02 -0.75 4.13 4.60 3hpiB1 VAL 35 HB 0.01 -0.04 0.11 -0.04 2.12 2.15 3hpiB1 VAL 35 HG13 -0.27 -0.02 -0.22 -0.04 0.97 0.41 3hpiB1 VAL 35 HG23 -0.01 0.02 -0.13 -0.04 0.95 0.79 3hpiB1 THR 36 H -0.02 0.69 0.34 -0.55 8.28 8.74 3hpiB1 THR 36 HA 0.03 0.18 0.99 -0.75 4.39 4.83 3hpiB1 THR 36 HB 0.03 -0.05 0.13 -0.04 4.32 4.39 3hpiB1 THR 36 HG23 0.04 0.01 -0.10 -0.04 1.22 1.13 3hpiB1 VAL 37 H 0.05 0.21 0.15 -0.55 8.24 8.10 3hpiB1 VAL 37 HA 0.09 0.21 1.00 -0.75 4.13 4.68 3hpiB1 VAL 37 HB 0.10 0.00 0.07 -0.04 2.12 2.26 3hpiB1 VAL 37 HG13 0.09 -0.01 -0.20 -0.04 0.97 0.82 3hpiB1 VAL 37 HG23 0.03 -0.01 -0.26 -0.04 0.95 0.67 3hpiB1 GLU 38 H 0.17 0.93 0.48 -0.55 8.60 9.64 3hpiB1 GLU 38 HA -0.10 0.15 0.90 -0.75 4.29 4.48 3hpiB1 GLU 38 HB2 -0.03 -0.01 0.07 -0.04 2.09 2.09 3hpiB1 GLU 38 HB3 -0.26 -0.06 0.06 -0.04 1.99 1.70 3hpiB1 GLU 38 HG2 0.15 -0.03 -0.36 -0.04 2.34 2.06 3hpiB1 GLU 38 HG3 0.27 0.01 -0.10 -0.04 2.34 2.48 3hpiB1 HIS 39 H -0.66 0.16 0.03 -0.55 8.41 7.41 3hpiB1 HIS 39 HA -0.24 0.33 0.93 -0.75 4.63 4.89 3hpiB1 HIS 39 HB2 -0.34 -0.14 0.15 -0.04 3.26 2.89 3hpiB1 HIS 39 HB3 -0.51 0.04 -0.11 -0.04 3.20 2.58 3hpiB1 HIS 39 HD2 -0.74 0.04 -0.07 -0.04 6.97 6.16 3hpiB1 HIS 39 HE1 -0.19 0.01 0.04 -0.04 7.75 7.57 3hpiB1 PRO 40 HA -0.44 0.05 0.52 -0.51 4.44 4.07 3hpiB1 PRO 40 HB2 -0.64 0.12 -0.07 -0.04 2.28 1.65 3hpiB1 PRO 40 HB3 -0.77 0.06 0.05 -0.04 2.02 1.32 3hpiB1 PRO 40 HG2 -0.74 -0.11 0.03 -0.04 2.03 1.18 3hpiB1 PRO 40 HG3 -2.38 0.11 -0.01 -0.04 2.03 -0.30 3hpiB1 PRO 40 HD2 -0.46 0.13 -0.04 -0.04 3.68 3.27 3hpiB1 PRO 40 HD3 -0.84 0.09 -0.20 -0.04 3.65 2.66 3hpiB1 ASP 41 H -0.24 0.16 0.19 -0.55 8.40 7.96 3hpiB1 ASP 41 HA -0.14 -0.03 0.49 -0.75 4.63 4.19 3hpiB1 ASP 41 HB2 -0.13 0.05 0.12 -0.04 2.71 2.71 3hpiB1 ASP 41 HB3 -0.10 -0.00 0.07 -0.04 2.70 2.63 3hpiB1 LYS 42 H -0.10 0.09 0.21 -0.55 8.42 8.08 3hpiB1 LYS 42 HA -0.07 -0.02 0.38 -0.75 4.32 3.86 3hpiB1 LYS 42 HB2 -0.08 0.25 -0.08 -0.04 1.87 1.91 3hpiB1 LYS 42 HB3 -0.06 -0.05 0.23 -0.04 1.79 1.87 3hpiB1 LYS 42 HG2 -0.04 -0.02 0.06 -0.04 1.46 1.42 3hpiB1 LYS 42 HG3 -0.06 -0.04 -0.11 -0.04 1.46 1.22 3hpiB1 LYS 42 HD2 -0.04 0.06 -0.04 -0.04 1.69 1.62 3hpiB1 LYS 42 HD3 -0.02 0.01 0.01 -0.04 1.68 1.63 3hpiB1 LYS 42 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.92 3hpiB1 LYS 42 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 3hpiB1 LEU 43 H -0.12 0.24 -0.17 -0.55 8.37 7.77 3hpiB1 LEU 43 HA -0.18 0.12 0.27 -0.75 4.35 3.81 3hpiB1 LEU 43 HB2 0.00 0.01 -0.00 -0.04 1.64 1.61 3hpiB1 LEU 43 HB3 -0.25 0.29 0.04 -0.04 1.64 1.68 3hpiB1 LEU 43 HG -0.01 0.01 -0.27 -0.04 1.64 1.34 3hpiB1 LEU 43 HD13 0.22 0.03 -0.23 -0.04 0.93 0.91 3hpiB1 LEU 43 HD23 0.06 -0.05 0.05 -0.04 0.89 0.91 3hpiB1 GLU 44 H -0.21 0.00 -0.35 -0.55 8.60 7.49 3hpiB1 GLU 44 HA -0.17 0.14 0.36 -0.75 4.29 3.86 3hpiB1 GLU 44 HB2 -0.57 0.06 0.05 -0.04 2.09 1.59 3hpiB1 GLU 44 HB3 -1.46 -0.08 0.05 -0.04 1.99 0.46 3hpiB1 GLU 44 HG2 -0.11 0.13 -0.39 -0.04 2.34 1.94 3hpiB1 GLU 44 HG3 -0.17 0.01 -0.07 -0.04 2.34 2.06 3hpiB1 GLU 45 H -0.05 0.31 -0.33 -0.55 8.60 7.98 3hpiB1 GLU 45 HA 0.03 0.18 0.78 -0.75 4.29 4.51 3hpiB1 GLU 45 HB2 -0.03 0.09 0.15 -0.04 2.09 2.25 3hpiB1 GLU 45 HB3 -0.02 0.04 -0.00 -0.04 1.99 1.96 3hpiB1 GLU 45 HG2 0.00 0.06 -0.00 -0.04 2.34 2.36 3hpiB1 GLU 45 HG3 -0.01 -0.14 -0.10 -0.04 2.34 2.05 3hpiB1 LYS 46 H -0.01 0.34 0.06 -0.55 8.42 8.25 3hpiB1 LYS 46 HA 0.02 0.04 0.38 -0.75 4.32 4.01 3hpiB1 LYS 46 HB2 -0.00 -0.02 0.11 -0.04 1.87 1.92 3hpiB1 LYS 46 HB3 0.10 -0.01 -0.03 -0.04 1.79 1.81 3hpiB1 LYS 46 HG2 -0.05 -0.02 0.00 -0.04 1.46 1.35 3hpiB1 LYS 46 HG3 -0.08 0.12 0.02 -0.04 1.46 1.48 3hpiB1 LYS 46 HD2 -0.30 -0.03 -0.19 -0.04 1.69 1.12 3hpiB1 LYS 46 HD3 -0.20 -0.03 -0.05 -0.04 1.68 1.35 3hpiB1 LYS 46 HE2 -0.10 -0.03 -0.03 -0.04 2.99 2.78 3hpiB1 LYS 46 HE3 -0.13 0.16 -0.03 -0.04 2.99 2.94 3hpiB1 PHE 47 H 0.26 0.53 -0.13 -0.55 8.34 8.44 3hpiB1 PHE 47 HA 0.04 -0.01 0.33 -0.75 4.62 4.24 3hpiB1 PHE 47 HB2 0.06 -0.03 0.05 -0.04 3.15 3.19 3hpiB1 PHE 47 HB3 -0.34 0.05 0.00 -0.04 3.06 2.73 3hpiB1 PHE 47 HD2 -1.03 -0.01 -0.11 -0.04 7.28 6.09 3hpiB1 PHE 47 HE2 -0.46 0.03 -0.13 -0.04 7.38 6.78 3hpiB1 PHE 47 HZ -0.24 0.12 -0.13 -0.04 7.32 7.03 3hpiB1 PRO 48 HA -0.46 0.08 0.37 -0.51 4.44 3.91 3hpiB1 PRO 48 HB2 -0.05 0.04 -0.00 -0.04 2.28 2.23 3hpiB1 PRO 48 HB3 -0.03 0.02 0.02 -0.04 2.02 1.99 3hpiB1 PRO 48 HG2 0.16 0.05 0.07 -0.04 2.03 2.27 3hpiB1 PRO 48 HG3 -0.09 -0.02 0.00 -0.04 2.03 1.87 3hpiB1 PRO 48 HD2 -0.00 0.52 -0.47 -0.04 3.68 3.68 3hpiB1 PRO 48 HD3 0.00 0.01 -0.19 -0.04 3.65 3.43 3hpiB1 GLN 49 H -0.10 0.30 -0.28 -0.55 8.47 7.85 3hpiB1 GLN 49 HA -0.09 0.03 0.39 -0.75 4.36 3.94 3hpiB1 GLN 49 HB2 -0.03 0.12 0.18 -0.04 2.15 2.38 3hpiB1 GLN 49 HB3 -0.05 -0.05 -0.00 -0.04 2.02 1.88 3hpiB1 GLN 49 HG2 -0.04 -0.04 0.02 -0.04 2.40 2.29 3hpiB1 GLN 49 HG3 -0.04 0.15 0.07 -0.04 2.39 2.53 3hpiB1 GLN 49 HE21 -0.03 -0.06 -0.06 -0.04 6.97 6.77 3hpiB1 GLN 49 HE22 -0.04 -0.00 -0.03 -0.04 7.69 7.58 3hpiB1 VAL 50 H -0.09 0.55 0.01 -0.55 8.24 8.16 3hpiB1 VAL 50 HA -0.09 0.03 0.44 -0.75 4.13 3.76 3hpiB1 VAL 50 HB -0.08 -0.06 -0.24 -0.04 2.12 1.71 3hpiB1 VAL 50 HG13 0.08 -0.00 -0.02 -0.04 0.97 0.98 3hpiB1 VAL 50 HG23 -0.11 0.10 -0.02 -0.04 0.95 0.88 3hpiB1 ALA 51 H -0.47 0.57 -0.10 -0.55 8.40 7.85 3hpiB1 ALA 51 HA -0.34 0.35 0.45 -0.75 4.34 4.04 3hpiB1 ALA 51 HB3 -0.88 -0.03 0.10 -0.04 1.41 0.56 3hpiB1 ALA 52 H -0.21 0.25 -0.74 -0.55 8.40 7.15 3hpiB1 ALA 52 HA -0.13 0.10 0.52 -0.75 4.34 4.08 3hpiB1 ALA 52 HB3 -0.10 0.04 0.12 -0.04 1.41 1.43 3hpiB1 THR 53 H -0.11 0.26 -0.02 -0.55 8.28 7.86 3hpiB1 THR 53 HA -0.06 0.08 0.51 -0.75 4.39 4.16 3hpiB1 THR 53 HB -0.05 -0.04 0.20 -0.04 4.32 4.39 3hpiB1 THR 53 HG23 -0.05 -0.01 0.04 -0.04 1.22 1.17 3hpiB1 GLY 54 H -0.11 0.31 -1.22 -0.55 8.43 6.87 3hpiB1 GLY 54 HA2 -0.10 0.06 0.23 -0.51 4.01 3.70 3hpiB1 GLY 54 HA3 -0.07 -0.01 0.35 -0.51 4.01 3.77 3hpiB1 ASP 55 H -0.14 0.38 -0.26 -0.55 8.40 7.83 3hpiB1 ASP 55 HA -0.12 0.25 0.80 -0.75 4.63 4.81 3hpiB1 ASP 55 HB2 -0.08 -0.07 0.12 -0.04 2.71 2.64 3hpiB1 ASP 55 HB3 -0.07 0.08 -0.19 -0.04 2.70 2.47 3hpiB1 GLY 56 H -0.15 0.19 0.08 -0.55 8.43 8.01 3hpiB1 GLY 56 HA2 -0.42 -0.07 0.21 -0.51 4.01 3.21 3hpiB1 GLY 56 HA3 -0.47 0.22 0.79 -0.51 4.01 4.04 3hpiB1 PRO 57 HA -0.43 0.10 0.60 -0.51 4.44 4.20 3hpiB1 PRO 57 HB2 -0.41 0.15 0.02 -0.04 2.28 2.00 3hpiB1 PRO 57 HB3 -1.79 -0.05 -0.11 -0.04 2.02 0.03 3hpiB1 PRO 57 HG2 -0.33 0.02 -0.33 -0.04 2.03 1.36 3hpiB1 PRO 57 HG3 -0.68 -0.05 -0.07 -0.04 2.03 1.19 3hpiB1 PRO 57 HD2 -0.46 0.17 0.13 -0.04 3.68 3.47 3hpiB1 PRO 57 HD3 -2.50 0.04 0.08 -0.04 3.65 1.24 3hpiB1 ASP 58 H -0.16 0.34 0.37 -0.55 8.40 8.40 3hpiB1 ASP 58 HA -0.09 0.10 0.58 -0.75 4.63 4.47 3hpiB1 ASP 58 HB2 -0.08 0.01 0.22 -0.04 2.71 2.82 3hpiB1 ASP 58 HB3 -0.06 -0.03 0.07 -0.04 2.70 2.63 3hpiB1 ILE 59 H -0.09 0.38 0.22 -0.55 8.25 8.21 3hpiB1 ILE 59 HA -0.04 0.39 1.04 -0.75 4.18 4.81 3hpiB1 ILE 59 HB 0.08 -0.08 0.04 -0.04 1.89 1.89 3hpiB1 ILE 59 HG12 -0.01 0.10 -0.21 -0.04 1.49 1.33 3hpiB1 ILE 59 HG13 -0.05 -0.12 -0.35 -0.04 1.21 0.65 3hpiB1 ILE 59 HG23 -0.03 0.00 -0.25 -0.04 0.93 0.61 3hpiB1 ILE 59 HD13 -0.02 -0.02 -0.11 -0.04 0.88 0.70 3hpiB1 ILE 60 H -0.09 0.68 0.32 -0.55 8.25 8.61 3hpiB1 ILE 60 HA 0.18 0.16 1.12 -0.75 4.18 4.90 3hpiB1 ILE 60 HB -0.45 0.04 -0.08 -0.04 1.89 1.37 3hpiB1 ILE 60 HG12 0.08 -0.05 -0.42 -0.04 1.49 1.06 3hpiB1 ILE 60 HG13 0.20 -0.01 -0.05 -0.04 1.21 1.31 3hpiB1 ILE 60 HG23 -0.69 0.03 -0.01 -0.04 0.93 0.22 3hpiB1 ILE 60 HD13 -0.32 -0.02 -0.15 -0.04 0.88 0.35 3hpiB1 PHE 61 H 0.49 0.71 0.35 -0.55 8.34 9.34 3hpiB1 PHE 61 HA 0.24 0.46 1.14 -0.75 4.62 5.70 3hpiB1 PHE 61 HB2 0.21 0.00 0.30 -0.04 3.15 3.63 3hpiB1 PHE 61 HB3 0.19 -0.10 -0.01 -0.04 3.06 3.11 3hpiB1 PHE 61 HD2 0.11 0.02 -0.20 -0.04 7.28 7.17 3hpiB1 PHE 61 HE2 0.09 0.00 -0.17 -0.04 7.38 7.26 3hpiB1 PHE 61 HZ 0.20 0.00 -0.14 -0.04 7.32 7.35 3hpiB1 TYR 62 H 0.39 0.71 0.36 -0.55 8.29 9.20 3hpiB1 TYR 62 HA 0.30 -0.03 0.57 -0.75 4.56 4.65 3hpiB1 TYR 62 HB2 0.25 0.06 -0.38 -0.04 3.06 2.95 3hpiB1 TYR 62 HB3 0.45 0.12 -0.11 -0.04 2.98 3.40 3hpiB1 TYR 62 HD2 0.12 0.16 0.05 -0.04 7.15 7.43 3hpiB1 TYR 62 HE2 -0.07 -0.03 0.03 -0.04 6.85 6.74 3hpiB1 ALA 63 H -0.66 0.06 0.14 -0.55 8.40 7.39 3hpiB1 ALA 63 HA -0.02 0.12 0.32 -0.75 4.34 4.00 3hpiB1 ALA 63 HB3 -0.07 -0.00 0.08 -0.04 1.41 1.38 3hpiB1 HIS 64 H 0.14 0.17 0.26 -0.55 8.41 8.43 3hpiB1 HIS 64 HA -0.32 0.10 0.37 -0.75 4.63 4.02 3hpiB1 HIS 64 HB2 -0.15 0.19 -0.01 -0.04 3.26 3.25 3hpiB1 HIS 64 HB3 -0.22 0.13 0.14 -0.04 3.20 3.21 3hpiB1 HIS 64 HD2 -0.03 0.24 -0.12 -0.04 6.97 7.02 3hpiB1 HIS 64 HE1 -0.03 0.23 0.25 -0.04 7.75 8.15 3hpiB1 ASP 65 H -0.47 -0.01 -0.21 -0.55 8.40 7.16 3hpiB1 ASP 65 HA -0.36 0.24 0.43 -0.75 4.63 4.19 3hpiB1 ASP 65 HB2 -0.05 0.08 0.07 -0.04 2.71 2.77 3hpiB1 ASP 65 HB3 -0.33 0.01 0.07 -0.04 2.70 2.41 3hpiB1 ARG 66 H 0.10 0.19 -0.37 -0.55 8.46 7.83 3hpiB1 ARG 66 HA -0.14 0.09 0.49 -0.75 4.34 4.02 3hpiB1 ARG 66 HB2 0.13 0.13 -0.01 -0.04 1.90 2.11 3hpiB1 ARG 66 HB3 -0.48 0.05 -0.00 -0.04 1.80 1.32 3hpiB1 ARG 66 HG2 0.17 -0.08 -0.08 -0.04 1.67 1.63 3hpiB1 ARG 66 HG3 0.01 -0.08 -0.02 -0.04 1.67 1.54 3hpiB1 ARG 66 HD2 -0.04 0.11 -0.01 -0.04 3.22 3.25 3hpiB1 ARG 66 HD3 0.00 0.02 -0.02 -0.04 3.22 3.18 3hpiB1 PHE 67 H 0.25 0.33 -0.28 -0.55 8.34 8.09 3hpiB1 PHE 67 HA -0.45 0.01 0.42 -0.75 4.62 3.85 3hpiB1 PHE 67 HB2 -0.06 0.23 0.10 -0.04 3.15 3.38 3hpiB1 PHE 67 HB3 -0.03 0.03 -0.09 -0.04 3.06 2.93 3hpiB1 PHE 67 HD2 -0.00 0.02 -0.10 -0.04 7.28 7.16 3hpiB1 PHE 67 HE2 0.09 -0.08 -0.19 -0.04 7.38 7.17 3hpiB1 PHE 67 HZ 0.01 0.10 -0.10 -0.04 7.32 7.29 3hpiB1 GLY 68 H -0.14 0.34 -0.10 -0.55 8.43 7.98 3hpiB1 GLY 68 HA2 -0.70 -0.02 0.36 -0.51 4.01 3.14 3hpiB1 GLY 68 HA3 -0.55 0.53 0.36 -0.51 4.01 3.84 3hpiB1 GLY 69 H -0.27 0.24 -0.35 -0.55 8.43 7.50 3hpiB1 GLY 69 HA2 -0.12 -0.01 0.46 -0.51 4.01 3.83 3hpiB1 GLY 69 HA3 -0.11 0.08 0.31 -0.51 4.01 3.78 3hpiB1 TYR 70 H -0.27 0.28 -0.12 -0.55 8.29 7.63 3hpiB1 TYR 70 HA -0.00 0.05 0.34 -0.75 4.56 4.19 3hpiB1 TYR 70 HB2 -0.14 0.10 0.06 -0.04 3.06 3.04 3hpiB1 TYR 70 HB3 0.10 -0.02 -0.08 -0.04 2.98 2.93 3hpiB1 TYR 70 HD2 -0.47 -0.03 -0.11 -0.04 7.15 6.51 3hpiB1 TYR 70 HE2 -0.30 -0.03 -0.07 -0.04 6.85 6.41 3hpiB1 ALA 71 H -0.01 0.61 -0.26 -0.55 8.40 8.20 3hpiB1 ALA 71 HA 0.11 -0.05 0.45 -0.75 4.34 4.10 3hpiB1 ALA 71 HB3 0.08 0.04 0.09 -0.04 1.41 1.58 3hpiB1 GLN 72 H -0.05 0.51 -0.03 -0.55 8.47 8.36 3hpiB1 GLN 72 HA 0.16 0.02 0.45 -0.75 4.36 4.24 3hpiB1 GLN 72 HB2 0.14 -0.07 0.16 -0.04 2.15 2.34 3hpiB1 GLN 72 HB3 0.01 0.10 0.23 -0.04 2.02 2.32 3hpiB1 GLN 72 HG2 0.05 0.06 -0.30 -0.04 2.40 2.17 3hpiB1 GLN 72 HG3 0.08 -0.03 0.06 -0.04 2.39 2.47 3hpiB1 GLN 72 HE21 0.02 -0.06 -0.00 -0.04 6.97 6.89 3hpiB1 GLN 72 HE22 0.02 0.06 -0.04 -0.04 7.69 7.70 3hpiB1 SER 73 H 0.05 0.40 -0.30 -0.55 8.46 8.06 3hpiB1 SER 73 HA 0.02 0.07 0.57 -0.75 4.49 4.40 3hpiB1 SER 73 HB2 0.03 0.04 0.06 -0.04 3.95 4.04 3hpiB1 SER 73 HB3 -0.01 -0.01 0.13 -0.04 3.93 4.00 3hpiB1 GLY 74 H 0.06 0.44 -0.66 -0.55 8.43 7.72 3hpiB1 GLY 74 HA2 0.05 0.05 0.35 -0.51 4.01 3.95 3hpiB1 GLY 74 HA3 0.02 -0.00 0.37 -0.51 4.01 3.89 3hpiB1 LEU 75 H 0.06 0.49 -0.01 -0.55 8.37 8.35 3hpiB1 LEU 75 HA -0.04 0.23 0.81 -0.75 4.35 4.58 3hpiB1 LEU 75 HB2 0.08 -0.04 -0.02 -0.04 1.64 1.62 3hpiB1 LEU 75 HB3 -0.18 -0.09 0.04 -0.04 1.64 1.37 3hpiB1 LEU 75 HG -0.04 0.03 -0.21 -0.04 1.64 1.39 3hpiB1 LEU 75 HD13 -0.27 -0.04 -0.03 -0.04 0.93 0.56 3hpiB1 LEU 75 HD23 -0.17 0.03 -0.18 -0.04 0.89 0.52 3hpiB1 LEU 76 H 0.09 0.13 -0.06 -0.55 8.37 7.98 3hpiB1 LEU 76 HA 0.10 0.26 1.05 -0.75 4.35 5.01 3hpiB1 LEU 76 HB2 0.13 -0.06 0.03 -0.04 1.64 1.70 3hpiB1 LEU 76 HB3 0.13 0.20 0.02 -0.04 1.64 1.95 3hpiB1 LEU 76 HG 0.17 -0.13 -0.36 -0.04 1.64 1.29 3hpiB1 LEU 76 HD13 0.15 0.02 -0.04 -0.04 0.93 1.03 3hpiB1 LEU 76 HD23 0.01 0.01 -0.22 -0.04 0.89 0.65 3hpiB1 ALA 77 H 0.07 0.49 0.09 -0.55 8.40 8.49 3hpiB1 ALA 77 HA 0.04 0.05 0.49 -0.75 4.34 4.16 3hpiB1 ALA 77 HB3 0.04 -0.00 -0.03 -0.04 1.41 1.38 3hpiB1 GLU 78 H 0.04 0.07 0.17 -0.55 8.60 8.33 3hpiB1 GLU 78 HA 0.05 0.12 0.52 -0.75 4.29 4.22 3hpiB1 GLU 78 HB2 0.02 -0.07 0.11 -0.04 2.09 2.10 3hpiB1 GLU 78 HB3 0.01 0.07 0.06 -0.04 1.99 2.09 3hpiB1 GLU 78 HG2 0.04 0.03 0.02 -0.04 2.34 2.38 3hpiB1 GLU 78 HG3 0.04 0.01 0.10 -0.04 2.34 2.44 3hpiB1 ILE 79 H -0.01 0.40 0.25 -0.55 8.25 8.34 3hpiB1 ILE 79 HA 0.03 0.10 0.65 -0.75 4.18 4.21 3hpiB1 ILE 79 HB -0.26 -0.10 -0.01 -0.04 1.89 1.48 3hpiB1 ILE 79 HG12 -0.08 0.16 -0.12 -0.04 1.49 1.41 3hpiB1 ILE 79 HG13 -0.17 -0.01 -0.10 -0.04 1.21 0.89 3hpiB1 ILE 79 HG23 0.06 0.02 -0.14 -0.04 0.93 0.82 3hpiB1 ILE 79 HD13 -0.44 -0.04 -0.26 -0.04 0.88 0.09 3hpiB1 THR 80 H 0.02 0.06 0.02 -0.55 8.28 7.84 3hpiB1 THR 80 HA -0.06 0.29 0.97 -0.75 4.39 4.84 3hpiB1 THR 80 HB -0.01 0.07 -0.18 -0.04 4.32 4.17 3hpiB1 THR 80 HG23 0.02 -0.02 0.05 -0.04 1.22 1.22 3hpiB1 PRO 81 HA -0.02 0.00 0.53 -0.51 4.44 4.44 3hpiB1 PRO 81 HB2 0.23 0.02 -0.04 -0.04 2.28 2.46 3hpiB1 PRO 81 HB3 0.10 0.01 0.03 -0.04 2.02 2.11 3hpiB1 PRO 81 HG2 -0.33 0.03 0.03 -0.04 2.03 1.72 3hpiB1 PRO 81 HG3 -0.38 0.06 -0.02 -0.04 2.03 1.64 3hpiB1 PRO 81 HD2 -0.17 0.29 -0.19 -0.04 3.68 3.56 3hpiB1 PRO 81 HD3 -0.23 0.01 -0.19 -0.04 3.65 3.20 3hpiB1 ASP 82 H 0.06 0.06 0.20 -0.55 8.40 8.17 3hpiB1 ASP 82 HA -0.01 0.21 0.52 -0.75 4.63 4.60 3hpiB1 ASP 82 HB2 0.02 -0.03 0.19 -0.04 2.71 2.85 3hpiB1 ASP 82 HB3 0.03 0.14 0.15 -0.04 2.70 2.97 3hpiB1 LYS 83 H -0.01 0.20 0.17 -0.55 8.42 8.22 3hpiB1 LYS 83 HA -0.06 0.14 0.39 -0.75 4.32 4.03 3hpiB1 LYS 83 HB2 -0.03 0.05 0.15 -0.04 1.87 2.00 3hpiB1 LYS 83 HB3 -0.01 -0.01 0.06 -0.04 1.79 1.80 3hpiB1 LYS 83 HG2 -0.02 -0.01 -0.02 -0.04 1.46 1.37 3hpiB1 LYS 83 HG3 -0.05 0.04 0.05 -0.04 1.46 1.46 3hpiB1 LYS 83 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 3hpiB1 LYS 83 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.60 3hpiB1 LYS 83 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.94 3hpiB1 LYS 83 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 3hpiB1 ALA 84 H 0.04 0.07 -0.14 -0.55 8.40 7.82 3hpiB1 ALA 84 HA 0.03 0.12 0.42 -0.75 4.34 4.16 3hpiB1 ALA 84 HB3 0.05 0.02 0.04 -0.04 1.41 1.48 3hpiB1 PHE 85 H 0.20 0.06 -0.35 -0.55 8.34 7.71 3hpiB1 PHE 85 HA 0.09 0.13 0.50 -0.75 4.62 4.58 3hpiB1 PHE 85 HB2 0.09 -0.05 0.08 -0.04 3.15 3.22 3hpiB1 PHE 85 HB3 0.10 0.07 0.08 -0.04 3.06 3.26 3hpiB1 PHE 85 HD2 0.25 0.01 -0.12 -0.04 7.28 7.39 3hpiB1 PHE 85 HE2 0.35 0.16 0.04 -0.04 7.38 7.88 3hpiB1 PHE 85 HZ 0.11 0.02 -0.00 -0.04 7.32 7.41 3hpiB1 GLN 86 H 0.11 0.45 -0.12 -0.55 8.47 8.37 3hpiB1 GLN 86 HA 0.47 0.03 0.35 -0.75 4.36 4.45 3hpiB1 GLN 86 HB2 -0.17 0.05 0.05 -0.04 2.15 2.04 3hpiB1 GLN 86 HB3 -0.64 -0.02 0.01 -0.04 2.02 1.33 3hpiB1 GLN 86 HG2 -0.88 -0.04 -0.06 -0.04 2.40 1.38 3hpiB1 GLN 86 HG3 -0.15 0.29 -0.16 -0.04 2.39 2.33 3hpiB1 GLN 86 HE21 -0.19 -0.04 -0.10 -0.04 6.97 6.60 3hpiB1 GLN 86 HE22 -0.14 -0.12 -0.73 -0.04 7.69 6.66 3hpiB1 ASP 87 H 0.02 0.32 -0.42 -0.55 8.40 7.78 3hpiB1 ASP 87 HA 0.06 0.09 0.48 -0.75 4.63 4.50 3hpiB1 ASP 87 HB2 0.00 0.10 0.07 -0.04 2.71 2.84 3hpiB1 ASP 87 HB3 0.00 -0.06 0.10 -0.04 2.70 2.70 3hpiB1 LYS 88 H -0.09 0.43 -0.48 -0.55 8.42 7.73 3hpiB1 LYS 88 HA -0.13 0.04 0.64 -0.75 4.32 4.11 3hpiB1 LYS 88 HB2 -0.43 0.26 0.16 -0.04 1.87 1.82 3hpiB1 LYS 88 HB3 -0.24 -0.16 0.14 -0.04 1.79 1.49 3hpiB1 LYS 88 HG2 -0.09 -0.08 0.05 -0.04 1.46 1.29 3hpiB1 LYS 88 HG3 -0.10 0.18 0.07 -0.04 1.46 1.57 3hpiB1 LYS 88 HD2 -0.11 -0.06 0.06 -0.04 1.69 1.55 3hpiB1 LYS 88 HD3 -0.04 -0.05 0.02 -0.04 1.68 1.58 3hpiB1 LYS 88 HE2 -0.06 0.00 0.04 -0.04 2.99 2.93 3hpiB1 LYS 88 HE3 -0.56 0.08 0.11 -0.04 2.99 2.58 3hpiB1 LEU 89 H 0.03 0.40 -0.27 -0.55 8.37 7.99 3hpiB1 LEU 89 HA -0.34 0.26 0.92 -0.75 4.35 4.43 3hpiB1 LEU 89 HB2 -0.40 0.08 -0.01 -0.04 1.64 1.27 3hpiB1 LEU 89 HB3 -0.63 -0.08 0.01 -0.04 1.64 0.90 3hpiB1 LEU 89 HG -0.24 0.05 -0.10 -0.04 1.64 1.31 3hpiB1 LEU 89 HD13 -0.99 -0.01 -0.05 -0.04 0.93 -0.15 3hpiB1 LEU 89 HD23 -0.26 -0.02 -0.35 -0.04 0.89 0.21 3hpiB1 TYR 90 H -0.26 0.28 0.21 -0.55 8.29 7.97 3hpiB1 TYR 90 HA 0.04 0.19 0.54 -0.75 4.56 4.57 3hpiB1 TYR 90 HB2 -0.36 -0.10 0.12 -0.04 3.06 2.68 3hpiB1 TYR 90 HB3 0.17 -0.06 0.05 -0.04 2.98 3.09 3hpiB1 TYR 90 HD2 0.00 -0.02 0.04 -0.04 7.15 7.14 3hpiB1 TYR 90 HE2 0.04 0.06 -0.08 -0.04 6.85 6.83 3hpiB1 PRO 91 HA 0.38 0.11 0.44 -0.51 4.44 4.86 3hpiB1 PRO 91 HB2 0.18 0.03 0.00 -0.04 2.28 2.46 3hpiB1 PRO 91 HB3 0.18 0.08 0.12 -0.04 2.02 2.35 3hpiB1 PRO 91 HG2 0.25 -0.05 0.13 -0.04 2.03 2.32 3hpiB1 PRO 91 HG3 0.17 0.09 0.10 -0.04 2.03 2.34 3hpiB1 PRO 91 HD2 0.31 0.07 0.27 -0.04 3.68 4.30 3hpiB1 PRO 91 HD3 0.19 0.27 0.22 -0.04 3.65 4.29 3hpiB1 PHE 92 H 0.42 0.17 -0.15 -0.55 8.34 8.23 3hpiB1 PHE 92 HA 0.05 0.09 0.35 -0.75 4.62 4.36 3hpiB1 PHE 92 HB2 -0.01 0.05 0.06 -0.04 3.15 3.21 3hpiB1 PHE 92 HB3 0.01 0.03 0.07 -0.04 3.06 3.13 3hpiB1 PHE 92 HD2 -0.03 -0.02 -0.11 -0.04 7.28 7.07 3hpiB1 PHE 92 HE2 -0.25 0.02 -0.10 -0.04 7.38 7.01 3hpiB1 PHE 92 HZ -0.15 0.02 -0.11 -0.04 7.32 7.04 3hpiB1 THR 93 H -0.62 0.30 -0.45 -0.55 8.28 6.96 3hpiB1 THR 93 HA -0.51 0.07 0.46 -0.75 4.39 3.65 3hpiB1 THR 93 HB -0.51 -0.06 -0.04 -0.04 4.32 3.66 3hpiB1 THR 93 HG23 -0.83 -0.03 -0.09 -0.04 1.22 0.24 3hpiB1 TRP 94 H -0.08 0.36 -0.11 -0.55 7.97 7.59 3hpiB1 TRP 94 HA -0.07 0.05 0.39 -0.75 4.62 4.24 3hpiB1 TRP 94 HB2 -0.03 0.14 0.14 -0.04 3.23 3.45 3hpiB1 TRP 94 HB3 -0.03 -0.03 -0.04 -0.04 3.23 3.09 3hpiB1 TRP 94 HD1 -0.03 -0.02 -0.18 -0.04 7.22 6.95 3hpiB1 TRP 94 HE1 -0.07 0.53 0.16 -0.04 10.20 10.78 3hpiB1 TRP 94 HE3 -0.07 0.00 0.07 -0.04 7.59 7.55 3hpiB1 TRP 94 HZ2 0.10 0.03 -0.10 -0.04 7.44 7.42 3hpiB1 TRP 94 HZ3 -0.24 0.06 0.03 -0.04 7.13 6.95 3hpiB1 TRP 94 HH2 0.29 -0.05 -0.05 -0.04 7.19 7.34 3hpiB1 ASP 95 H 0.14 0.41 -0.25 -0.55 8.40 8.16 3hpiB1 ASP 95 HA 0.12 0.02 0.36 -0.75 4.63 4.38 3hpiB1 ASP 95 HB2 0.12 0.10 0.11 -0.04 2.71 2.99 3hpiB1 ASP 95 HB3 0.10 -0.01 -0.02 -0.04 2.70 2.73 3hpiB1 ALA 96 H -0.04 0.33 -0.37 -0.55 8.40 7.77 3hpiB1 ALA 96 HA -0.02 0.03 0.36 -0.75 4.34 3.96 3hpiB1 ALA 96 HB3 -0.38 0.02 0.09 -0.04 1.41 1.10 3hpiB1 VAL 97 H 0.02 0.35 -0.49 -0.55 8.24 7.57 3hpiB1 VAL 97 HA 0.05 0.15 0.78 -0.75 4.13 4.36 3hpiB1 VAL 97 HB 0.02 -0.15 0.09 -0.04 2.12 2.04 3hpiB1 VAL 97 HG13 -0.19 -0.03 -0.28 -0.04 0.97 0.42 3hpiB1 VAL 97 HG23 0.09 0.08 0.02 -0.04 0.95 1.09 3hpiB1 ARG 98 H 0.12 0.47 -0.36 -0.55 8.46 8.14 3hpiB1 ARG 98 HA 0.11 0.24 0.80 -0.75 4.34 4.74 3hpiB1 ARG 98 HB2 0.11 0.08 -0.03 -0.04 1.90 2.02 3hpiB1 ARG 98 HB3 0.10 0.05 0.16 -0.04 1.80 2.07 3hpiB1 ARG 98 HG2 0.05 -0.18 -0.33 -0.04 1.67 1.17 3hpiB1 ARG 98 HG3 0.04 -0.00 -0.38 -0.04 1.67 1.29 3hpiB1 ARG 98 HD2 0.05 -0.03 -0.08 -0.04 3.22 3.12 3hpiB1 ARG 98 HD3 0.02 0.00 -0.15 -0.04 3.22 3.05 3hpiB1 TYR 99 H 0.18 0.74 0.28 -0.55 8.29 8.94 3hpiB1 TYR 99 HA 0.06 0.15 1.06 -0.75 4.56 5.07 3hpiB1 TYR 99 HB2 0.07 0.02 -0.16 -0.04 3.06 2.95 3hpiB1 TYR 99 HB3 0.07 0.05 0.07 -0.04 2.98 3.13 3hpiB1 TYR 99 HD2 0.05 0.03 -0.05 -0.04 7.15 7.14 3hpiB1 TYR 99 HE2 0.02 -0.04 0.00 -0.04 6.85 6.79 3hpiB1 ASN 100 H -0.41 0.17 0.13 -0.55 8.53 7.87 3hpiB1 ASN 100 HA -0.27 0.02 0.34 -0.75 4.76 4.10 3hpiB1 ASN 100 HB2 -0.81 -0.04 -0.03 -0.04 2.88 1.95 3hpiB1 ASN 100 HB3 -0.28 0.21 0.02 -0.04 2.79 2.71 3hpiB1 ASN 100 HD21 -0.06 -0.02 0.07 -0.04 7.03 6.98 3hpiB1 ASN 100 HD22 -0.06 0.06 0.08 -0.04 7.74 7.77 3hpiB1 GLY 101 H -0.06 0.05 -0.30 -0.55 8.43 7.57 3hpiB1 GLY 101 HA2 -0.02 -0.02 0.20 -0.51 4.01 3.67 3hpiB1 GLY 101 HA3 -0.03 0.12 0.43 -0.51 4.01 4.01 3hpiB1 LYS 102 H 0.01 0.29 -0.41 -0.55 8.42 7.76 3hpiB1 LYS 102 HA -0.00 0.19 0.98 -0.75 4.32 4.74 3hpiB1 LYS 102 HB2 0.05 0.10 -0.02 -0.04 1.87 1.96 3hpiB1 LYS 102 HB3 0.03 0.03 -0.07 -0.04 1.79 1.74 3hpiB1 LYS 102 HG2 -0.00 0.01 -0.04 -0.04 1.46 1.38 3hpiB1 LYS 102 HG3 -0.00 0.05 -0.33 -0.04 1.46 1.14 3hpiB1 LYS 102 HD2 0.03 0.03 -0.03 -0.04 1.69 1.68 3hpiB1 LYS 102 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 3hpiB1 LYS 102 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.92 3hpiB1 LYS 102 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 3hpiB1 LEU 103 H -0.01 0.20 0.16 -0.55 8.37 8.16 3hpiB1 LEU 103 HA 0.08 0.20 0.69 -0.75 4.35 4.56 3hpiB1 LEU 103 HB2 -0.08 0.04 0.24 -0.04 1.64 1.80 3hpiB1 LEU 103 HB3 0.01 0.02 0.09 -0.04 1.64 1.72 3hpiB1 LEU 103 HG -0.09 -0.04 -0.01 -0.04 1.64 1.46 3hpiB1 LEU 103 HD13 -0.53 0.00 0.00 -0.04 0.93 0.36 3hpiB1 LEU 103 HD23 0.18 -0.00 -0.08 -0.04 0.89 0.95 3hpiB1 ILE 104 H 0.12 0.66 0.38 -0.55 8.25 8.87 3hpiB1 ILE 104 HA 0.09 0.18 0.93 -0.75 4.18 4.63 3hpiB1 ILE 104 HB 0.18 -0.05 0.12 -0.04 1.89 2.10 3hpiB1 ILE 104 HG12 0.21 -0.08 -0.07 -0.04 1.49 1.52 3hpiB1 ILE 104 HG13 0.18 0.18 0.16 -0.04 1.21 1.69 3hpiB1 ILE 104 HG23 0.15 0.01 -0.15 -0.04 0.93 0.89 3hpiB1 ILE 104 HD13 0.22 -0.04 -0.20 -0.04 0.88 0.82 3hpiB1 ALA 105 H 0.07 0.24 -0.02 -0.55 8.40 8.15 3hpiB1 ALA 105 HA 0.12 0.10 0.49 -0.75 4.34 4.29 3hpiB1 ALA 105 HB3 0.05 0.02 -0.21 -0.04 1.41 1.23 3hpiB1 TYR 106 H 0.20 0.57 0.26 -0.55 8.29 8.77 3hpiB1 TYR 106 HA 0.06 0.21 0.84 -0.75 4.56 4.92 3hpiB1 TYR 106 HB2 -0.05 -0.06 0.17 -0.04 3.06 3.08 3hpiB1 TYR 106 HB3 -0.01 0.09 -0.06 -0.04 2.98 2.96 3hpiB1 TYR 106 HD2 0.20 0.08 -0.01 -0.04 7.15 7.38 3hpiB1 TYR 106 HE2 -0.14 -0.01 -0.06 -0.04 6.85 6.60 3hpiB1 PRO 107 HA -0.23 0.09 0.45 -0.51 4.44 4.23 3hpiB1 PRO 107 HB2 -0.51 -0.06 -0.10 -0.04 2.28 1.57 3hpiB1 PRO 107 HB3 -0.38 0.04 -0.04 -0.04 2.02 1.60 3hpiB1 PRO 107 HG2 -0.99 -0.05 -0.36 -0.04 2.03 0.58 3hpiB1 PRO 107 HG3 -0.33 0.18 -0.13 -0.04 2.03 1.71 3hpiB1 PRO 107 HD2 -1.06 0.06 0.14 -0.04 3.68 2.79 3hpiB1 PRO 107 HD3 -0.45 0.29 0.27 -0.04 3.65 3.73 3hpiB1 ILE 108 H -0.13 0.69 0.34 -0.55 8.25 8.60 3hpiB1 ILE 108 HA -0.04 0.20 1.01 -0.75 4.18 4.60 3hpiB1 ILE 108 HB 0.03 -0.03 -0.02 -0.04 1.89 1.83 3hpiB1 ILE 108 HG12 -0.03 0.09 -0.20 -0.04 1.49 1.31 3hpiB1 ILE 108 HG13 0.25 -0.07 -0.25 -0.04 1.21 1.11 3hpiB1 ILE 108 HG23 0.09 -0.02 -0.18 -0.04 0.93 0.78 3hpiB1 ILE 108 HD13 0.07 0.03 -0.21 -0.04 0.88 0.73 3hpiB1 ALA 109 H -0.08 0.32 0.30 -0.55 8.40 8.40 3hpiB1 ALA 109 HA -0.02 0.07 0.82 -0.75 4.34 4.47 3hpiB1 ALA 109 HB3 0.03 0.03 -0.15 -0.04 1.41 1.28 3hpiB1 VAL 110 H 0.02 1.16 0.34 -0.55 8.24 9.21 3hpiB1 VAL 110 HA -0.16 0.25 1.16 -0.75 4.13 4.64 3hpiB1 VAL 110 HB 0.08 -0.04 0.08 -0.04 2.12 2.20 3hpiB1 VAL 110 HG13 0.10 0.01 -0.13 -0.04 0.97 0.92 3hpiB1 VAL 110 HG23 -0.04 -0.02 -0.22 -0.04 0.95 0.62 3hpiB1 TYR 111 H -0.31 0.68 0.41 -0.55 8.29 8.52 3hpiB1 TYR 111 HA 0.07 0.14 0.86 -0.75 4.56 4.87 3hpiB1 TYR 111 HB2 0.10 -0.02 0.13 -0.04 3.06 3.23 3hpiB1 TYR 111 HB3 0.05 0.21 -0.10 -0.04 2.98 3.10 3hpiB1 TYR 111 HD2 0.16 0.12 -0.31 -0.04 7.15 7.08 3hpiB1 TYR 111 HE2 -0.14 -0.02 -0.09 -0.04 6.85 6.56 3hpiB1 ALA 112 H 0.23 0.32 0.25 -0.55 8.40 8.66 3hpiB1 ALA 112 HA 0.39 0.13 0.58 -0.75 4.34 4.69 3hpiB1 ALA 112 HB3 0.16 0.06 -0.14 -0.04 1.41 1.44 3hpiB1 LEU 113 H 0.09 0.14 0.06 -0.55 8.37 8.12 3hpiB1 LEU 113 HA -0.03 0.11 0.49 -0.75 4.35 4.16 3hpiB1 LEU 113 HB2 -0.03 0.03 0.00 -0.04 1.64 1.60 3hpiB1 LEU 113 HB3 -0.00 0.05 -0.05 -0.04 1.64 1.59 3hpiB1 LEU 113 HG -0.23 -0.03 -0.05 -0.04 1.64 1.29 3hpiB1 LEU 113 HD13 -0.31 -0.00 -0.12 -0.04 0.93 0.46 3hpiB1 LEU 113 HD23 0.02 -0.03 -0.26 -0.04 0.89 0.58 3hpiB1 SER 114 H 0.00 0.49 0.34 -0.55 8.46 8.74 3hpiB1 SER 114 HA 0.04 0.15 0.75 -0.75 4.49 4.67 3hpiB1 SER 114 HB2 0.15 -0.06 -0.05 -0.04 3.95 3.94 3hpiB1 SER 114 HB3 0.10 0.18 0.01 -0.04 3.93 4.18 3hpiB1 LEU 115 H 0.01 0.60 0.11 -0.55 8.37 8.54 3hpiB1 LEU 115 HA -0.07 0.12 0.80 -0.75 4.35 4.45 3hpiB1 LEU 115 HB2 -0.12 -0.08 -0.08 -0.04 1.64 1.32 3hpiB1 LEU 115 HB3 -0.05 0.03 -0.10 -0.04 1.64 1.49 3hpiB1 LEU 115 HG -0.21 0.06 -0.06 -0.04 1.64 1.39 3hpiB1 LEU 115 HD13 -0.02 0.01 -0.38 -0.04 0.93 0.50 3hpiB1 LEU 115 HD23 -0.21 0.02 -0.02 -0.04 0.89 0.64 3hpiB1 ILE 116 H -0.07 0.59 0.35 -0.55 8.25 8.58 3hpiB1 ILE 116 HA 0.09 0.32 1.03 -0.75 4.18 4.87 3hpiB1 ILE 116 HB -0.42 -0.08 0.03 -0.04 1.89 1.38 3hpiB1 ILE 116 HG12 0.12 0.03 -0.17 -0.04 1.49 1.43 3hpiB1 ILE 116 HG13 0.00 -0.00 -0.28 -0.04 1.21 0.88 3hpiB1 ILE 116 HG23 -0.23 0.01 -0.15 -0.04 0.93 0.52 3hpiB1 ILE 116 HD13 -0.01 -0.02 -0.21 -0.04 0.88 0.60 3hpiB1 TYR 117 H 0.06 0.54 0.34 -0.55 8.29 8.68 3hpiB1 TYR 117 HA 0.31 0.30 1.21 -0.75 4.56 5.63 3hpiB1 TYR 117 HB2 0.08 0.14 -0.02 -0.04 3.06 3.22 3hpiB1 TYR 117 HB3 0.03 -0.04 -0.19 -0.04 2.98 2.73 3hpiB1 TYR 117 HD2 0.02 0.17 -0.27 -0.04 7.15 7.03 3hpiB1 TYR 117 HE2 -0.02 0.08 -0.20 -0.04 6.85 6.66 3hpiB1 ASN 118 H 0.32 0.83 0.33 -0.55 8.53 9.46 3hpiB1 ASN 118 HA 0.01 0.14 0.64 -0.75 4.76 4.79 3hpiB1 ASN 118 HB2 -0.46 0.10 0.11 -0.04 2.88 2.59 3hpiB1 ASN 118 HB3 -0.04 0.00 0.29 -0.04 2.79 3.00 3hpiB1 ASN 118 HD21 -0.16 0.02 -0.00 -0.04 7.03 6.84 3hpiB1 ASN 118 HD22 -0.37 0.10 0.02 -0.04 7.74 7.46 3hpiB1 LYS 119 H -0.08 0.48 0.34 -0.55 8.42 8.61 3hpiB1 LYS 119 HA 0.11 0.19 0.04 -0.75 4.32 3.90 3hpiB1 LYS 119 HB2 -0.07 0.05 0.00 -0.04 1.87 1.81 3hpiB1 LYS 119 HB3 -0.01 -0.03 -0.02 -0.04 1.79 1.69 3hpiB1 LYS 119 HG2 -0.02 0.09 -0.03 -0.04 1.46 1.45 3hpiB1 LYS 119 HG3 -0.35 0.00 -0.08 -0.04 1.46 0.99 3hpiB1 LYS 119 HD2 -0.16 -0.01 -0.20 -0.04 1.69 1.27 3hpiB1 LYS 119 HD3 -0.07 -0.02 -0.06 -0.04 1.68 1.49 3hpiB1 LYS 119 HE2 -0.06 0.03 -0.04 -0.04 2.99 2.87 3hpiB1 LYS 119 HE3 -0.35 -0.03 -0.27 -0.04 2.99 2.29 3hpiB1 ASP 120 H -0.03 0.12 -0.28 -0.55 8.40 7.67 3hpiB1 ASP 120 HA -0.01 0.11 0.54 -0.75 4.63 4.52 3hpiB1 ASP 120 HB2 -0.04 0.01 0.03 -0.04 2.71 2.67 3hpiB1 ASP 120 HB3 -0.02 0.03 0.04 -0.04 2.70 2.72 3hpiB1 LEU 121 H 0.00 0.22 -0.22 -0.55 8.37 7.83 3hpiB1 LEU 121 HA 0.00 0.17 0.79 -0.75 4.35 4.56 3hpiB1 LEU 121 HB2 -0.00 0.04 0.09 -0.04 1.64 1.72 3hpiB1 LEU 121 HB3 0.01 -0.03 -0.02 -0.04 1.64 1.56 3hpiB1 LEU 121 HG -0.04 -0.07 -0.15 -0.04 1.64 1.34 3hpiB1 LEU 121 HD13 -0.06 0.04 -0.22 -0.04 0.93 0.65 3hpiB1 LEU 121 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84 3hpiB1 LEU 122 H 0.07 0.36 -0.15 -0.55 8.37 8.10 3hpiB1 LEU 122 HA 0.04 0.12 0.64 -0.75 4.35 4.39 3hpiB1 LEU 122 HB2 0.06 -0.00 -0.31 -0.04 1.64 1.34 3hpiB1 LEU 122 HB3 0.14 0.01 0.00 -0.04 1.64 1.75 3hpiB1 LEU 122 HG -0.01 0.04 -0.37 -0.04 1.64 1.26 3hpiB1 LEU 122 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.87 3hpiB1 LEU 122 HD23 0.01 -0.03 -0.07 -0.04 0.89 0.76 3hpiB1 PRO 123 HA 0.12 0.02 0.44 -0.51 4.44 4.51 3hpiB1 PRO 123 HB2 0.03 -0.04 -0.02 -0.04 2.28 2.21 3hpiB1 PRO 123 HB3 0.03 0.08 0.11 -0.04 2.02 2.20 3hpiB1 PRO 123 HG2 0.01 -0.06 0.02 -0.04 2.03 1.97 3hpiB1 PRO 123 HG3 0.01 0.02 0.02 -0.04 2.03 2.03 3hpiB1 PRO 123 HD2 0.02 0.11 0.02 -0.04 3.68 3.79 3hpiB1 PRO 123 HD3 0.03 0.22 -0.11 -0.04 3.65 3.74 3hpiB1 ASN 124 H 0.01 0.12 -0.36 -0.55 8.53 7.75 3hpiB1 ASN 124 HA -0.07 0.20 0.87 -0.75 4.76 5.01 3hpiB1 ASN 124 HB2 -0.04 -0.05 0.05 -0.04 2.88 2.80 3hpiB1 ASN 124 HB3 -0.06 0.03 -0.04 -0.04 2.79 2.68 3hpiB1 ASN 124 HD21 -0.01 -0.00 -0.09 -0.04 7.03 6.89 3hpiB1 ASN 124 HD22 -0.01 0.00 -0.05 -0.04 7.74 7.64 3hpiB1 PRO 125 HA -0.23 0.12 0.42 -0.51 4.44 4.24 3hpiB1 PRO 125 HB2 -0.43 0.10 -0.10 -0.04 2.28 1.82 3hpiB1 PRO 125 HB3 -1.02 0.01 -0.05 -0.04 2.02 0.92 3hpiB1 PRO 125 HG2 -0.37 -0.01 -0.06 -0.04 2.03 1.55 3hpiB1 PRO 125 HG3 -0.91 -0.01 -0.05 -0.04 2.03 1.01 3hpiB1 PRO 125 HD2 -0.27 0.04 0.17 -0.04 3.68 3.58 3hpiB1 PRO 125 HD3 -0.78 0.23 -0.01 -0.04 3.65 3.05 3hpiB1 PRO 126 HA -0.10 0.01 0.44 -0.51 4.44 4.28 3hpiB1 PRO 126 HB2 -0.18 0.05 -0.04 -0.04 2.28 2.08 3hpiB1 PRO 126 HB3 -0.09 -0.04 0.04 -0.04 2.02 1.89 3hpiB1 PRO 126 HG2 -0.14 0.01 0.01 -0.04 2.03 1.87 3hpiB1 PRO 126 HG3 -0.09 0.08 0.03 -0.04 2.03 2.01 3hpiB1 PRO 126 HD2 -0.21 0.10 0.10 -0.04 3.68 3.62 3hpiB1 PRO 126 HD3 -0.15 0.16 0.17 -0.04 3.65 3.79 3hpiB1 LYS 127 H -0.09 0.10 0.18 -0.55 8.42 8.06 3hpiB1 LYS 127 HA -0.12 0.26 0.63 -0.75 4.32 4.34 3hpiB1 LYS 127 HB2 -0.06 -0.05 0.09 -0.04 1.87 1.81 3hpiB1 LYS 127 HB3 -0.06 -0.02 0.08 -0.04 1.79 1.76 3hpiB1 LYS 127 HG2 -0.06 -0.02 -0.01 -0.04 1.46 1.33 3hpiB1 LYS 127 HG3 -0.08 0.04 -0.04 -0.04 1.46 1.34 3hpiB1 LYS 127 HD2 -0.12 -0.05 -0.40 -0.04 1.69 1.09 3hpiB1 LYS 127 HD3 -0.08 -0.08 0.01 -0.04 1.68 1.50 3hpiB1 LYS 127 HE2 -0.07 -0.09 -0.05 -0.04 2.99 2.73 3hpiB1 LYS 127 HE3 -0.12 -0.01 -0.12 -0.04 2.99 2.70 3hpiB1 THR 128 H -0.08 0.09 -0.08 -0.55 8.28 7.66 3hpiB1 THR 128 HA -0.02 0.16 1.08 -0.75 4.39 4.86 3hpiB1 THR 128 HB -0.02 0.06 -0.12 -0.04 4.32 4.20 3hpiB1 THR 128 HG23 0.01 -0.06 -0.14 -0.04 1.22 0.99 3hpiB1 TRP 129 H 0.23 0.86 0.26 -0.55 7.97 8.78 3hpiB1 TRP 129 HA 0.02 0.12 0.44 -0.75 4.62 4.46 3hpiB1 TRP 129 HB2 -0.12 0.03 0.15 -0.04 3.23 3.24 3hpiB1 TRP 129 HB3 -0.29 -0.01 -0.07 -0.04 3.23 2.82 3hpiB1 TRP 129 HD1 -0.03 0.09 -0.68 -0.04 7.22 6.56 3hpiB1 TRP 129 HE1 -0.08 0.08 -0.19 -0.04 10.20 9.97 3hpiB1 TRP 129 HE3 0.30 -0.04 -0.04 -0.04 7.59 7.77 3hpiB1 TRP 129 HZ2 -0.17 0.01 -0.11 -0.04 7.44 7.13 3hpiB1 TRP 129 HZ3 0.20 -0.00 -0.10 -0.04 7.13 7.19 3hpiB1 TRP 129 HH2 -0.31 -0.01 -0.11 -0.04 7.19 6.72 3hpiB1 GLU 130 H 0.13 0.07 -0.04 -0.55 8.60 8.21 3hpiB1 GLU 130 HA 0.32 0.12 0.36 -0.75 4.29 4.34 3hpiB1 GLU 130 HB2 0.05 -0.04 0.04 -0.04 2.09 2.10 3hpiB1 GLU 130 HB3 0.10 0.07 0.01 -0.04 1.99 2.12 3hpiB1 GLU 130 HG2 0.01 0.05 0.05 -0.04 2.34 2.40 3hpiB1 GLU 130 HG3 0.04 0.06 0.06 -0.04 2.34 2.46 3hpiB1 GLU 131 H 0.07 0.15 -0.52 -0.55 8.60 7.75 3hpiB1 GLU 131 HA 0.05 0.14 0.69 -0.75 4.29 4.43 3hpiB1 GLU 131 HB2 0.00 0.03 0.09 -0.04 2.09 2.17 3hpiB1 GLU 131 HB3 0.01 -0.04 0.01 -0.04 1.99 1.93 3hpiB1 GLU 131 HG2 -0.02 0.30 0.05 -0.04 2.34 2.63 3hpiB1 GLU 131 HG3 -0.03 0.06 -0.13 -0.04 2.34 2.19 3hpiB1 ILE 132 H 0.11 0.42 -0.23 -0.55 8.25 8.01 3hpiB1 ILE 132 HA -0.01 0.03 0.37 -0.75 4.18 3.81 3hpiB1 ILE 132 HB 0.19 0.16 0.12 -0.04 1.89 2.32 3hpiB1 ILE 132 HG12 -0.10 -0.02 -0.00 -0.04 1.49 1.32 3hpiB1 ILE 132 HG13 -0.07 0.09 0.13 -0.04 1.21 1.32 3hpiB1 ILE 132 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.79 3hpiB1 ILE 132 HD13 -0.39 -0.00 -0.06 -0.04 0.88 0.38 3hpiB1 PRO 133 HA -0.70 0.08 0.45 -0.51 4.44 3.76 3hpiB1 PRO 133 HB2 -0.05 0.01 0.06 -0.04 2.28 2.26 3hpiB1 PRO 133 HB3 -0.31 0.06 0.06 -0.04 2.02 1.79 3hpiB1 PRO 133 HG2 0.10 0.05 0.04 -0.04 2.03 2.18 3hpiB1 PRO 133 HG3 -0.09 0.02 0.03 -0.04 2.03 1.95 3hpiB1 PRO 133 HD2 0.14 0.29 -0.27 -0.04 3.68 3.80 3hpiB1 PRO 133 HD3 0.25 0.22 0.07 -0.04 3.65 4.15 3hpiB1 ALA 134 H -0.02 0.23 -0.19 -0.55 8.40 7.89 3hpiB1 ALA 134 HA 0.02 0.05 0.45 -0.75 4.34 4.10 3hpiB1 ALA 134 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 3hpiB1 LEU 135 H -0.02 0.36 -0.21 -0.55 8.37 7.96 3hpiB1 LEU 135 HA 0.00 0.04 0.44 -0.75 4.35 4.08 3hpiB1 LEU 135 HB2 -0.01 0.01 0.08 -0.04 1.64 1.68 3hpiB1 LEU 135 HB3 -0.01 0.09 0.15 -0.04 1.64 1.82 3hpiB1 LEU 135 HG 0.01 -0.03 -0.17 -0.04 1.64 1.40 3hpiB1 LEU 135 HD13 -0.00 0.00 0.04 -0.04 0.93 0.93 3hpiB1 LEU 135 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.80 3hpiB1 ASP 136 H -0.04 0.54 -0.14 -0.55 8.40 8.21 3hpiB1 ASP 136 HA 0.05 -0.04 0.48 -0.75 4.63 4.36 3hpiB1 ASP 136 HB2 0.01 -0.03 0.20 -0.04 2.71 2.85 3hpiB1 ASP 136 HB3 -0.02 0.18 0.23 -0.04 2.70 3.05 3hpiB1 LYS 137 H 0.06 0.44 -0.09 -0.55 8.42 8.28 3hpiB1 LYS 137 HA 0.10 0.05 0.46 -0.75 4.32 4.18 3hpiB1 LYS 137 HB2 0.15 0.03 0.15 -0.04 1.87 2.16 3hpiB1 LYS 137 HB3 0.06 0.10 0.16 -0.04 1.79 2.07 3hpiB1 LYS 137 HG2 0.04 -0.01 -0.11 -0.04 1.46 1.34 3hpiB1 LYS 137 HG3 0.06 -0.00 0.08 -0.04 1.46 1.55 3hpiB1 LYS 137 HD2 0.07 0.00 0.02 -0.04 1.69 1.75 3hpiB1 LYS 137 HD3 0.05 -0.01 0.01 -0.04 1.68 1.69 3hpiB1 LYS 137 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 3hpiB1 LYS 137 HE3 0.03 -0.03 0.01 -0.04 2.99 2.96 3hpiB1 GLU 138 H 0.03 0.39 -0.24 -0.55 8.60 8.24 3hpiB1 GLU 138 HA 0.02 0.00 0.41 -0.75 4.29 3.97 3hpiB1 GLU 138 HB2 0.02 0.06 0.16 -0.04 2.09 2.29 3hpiB1 GLU 138 HB3 0.02 0.13 0.10 -0.04 1.99 2.20 3hpiB1 GLU 138 HG2 0.01 0.02 -0.04 -0.04 2.34 2.29 3hpiB1 GLU 138 HG3 0.01 -0.05 0.06 -0.04 2.34 2.32 3hpiB1 LEU 139 H 0.03 0.47 -0.19 -0.55 8.37 8.13 3hpiB1 LEU 139 HA 0.02 0.06 0.41 -0.75 4.35 4.09 3hpiB1 LEU 139 HB2 0.04 0.01 -0.03 -0.04 1.64 1.62 3hpiB1 LEU 139 HB3 0.03 -0.07 -0.33 -0.04 1.64 1.22 3hpiB1 LEU 139 HG 0.02 0.06 -0.01 -0.04 1.64 1.66 3hpiB1 LEU 139 HD13 0.03 -0.01 -0.22 -0.04 0.93 0.69 3hpiB1 LEU 139 HD23 0.02 0.02 -0.05 -0.04 0.89 0.83 3hpiB1 LYS 140 H 0.04 0.44 -0.23 -0.55 8.42 8.12 3hpiB1 LYS 140 HA 0.03 0.23 0.54 -0.75 4.32 4.36 3hpiB1 LYS 140 HB2 0.05 0.12 0.27 -0.04 1.87 2.27 3hpiB1 LYS 140 HB3 0.03 -0.06 0.02 -0.04 1.79 1.73 3hpiB1 LYS 140 HG2 0.02 -0.06 0.06 -0.04 1.46 1.45 3hpiB1 LYS 140 HG3 0.02 -0.05 0.10 -0.04 1.46 1.49 3hpiB1 LYS 140 HD2 0.05 0.19 0.14 -0.04 1.69 2.03 3hpiB1 LYS 140 HD3 0.08 0.04 0.03 -0.04 1.68 1.79 3hpiB1 LYS 140 HE2 0.02 0.01 0.04 -0.04 2.99 3.03 3hpiB1 LYS 140 HE3 0.03 -0.05 0.02 -0.04 2.99 2.94 3hpiB1 ALA 141 H 0.02 0.39 -0.25 -0.55 8.40 8.02 3hpiB1 ALA 141 HA 0.01 -0.01 0.40 -0.75 4.34 4.00 3hpiB1 ALA 141 HB3 0.01 0.04 0.14 -0.04 1.41 1.56 3hpiB1 LYS 142 H 0.01 0.38 -0.99 -0.55 8.42 7.27 3hpiB1 LYS 142 HA 0.01 0.11 0.84 -0.75 4.32 4.52 3hpiB1 LYS 142 HB2 0.01 -0.03 -0.03 -0.04 1.87 1.77 3hpiB1 LYS 142 HB3 0.01 0.12 0.10 -0.04 1.79 1.98 3hpiB1 LYS 142 HG2 0.00 0.01 0.18 -0.04 1.46 1.61 3hpiB1 LYS 142 HG3 0.00 -0.05 0.12 -0.04 1.46 1.49 3hpiB1 LYS 142 HD2 0.00 -0.03 0.03 -0.04 1.69 1.65 3hpiB1 LYS 142 HD3 0.00 0.01 0.02 -0.04 1.68 1.68 3hpiB1 LYS 142 HE2 -0.01 0.02 0.03 -0.04 2.99 2.99 3hpiB1 LYS 142 HE3 -0.00 -0.05 0.04 -0.04 2.99 2.94 3hpiB1 GLY 143 H 0.01 0.64 0.01 -0.55 8.43 8.55 3hpiB1 GLY 143 HA2 0.01 -0.02 0.40 -0.51 4.01 3.89 3hpiB1 GLY 143 HA3 0.00 -0.01 0.48 -0.51 4.01 3.98 3hpiB1 LYS 144 H 0.01 0.41 -0.13 -0.55 8.42 8.15 3hpiB1 LYS 144 HA 0.01 0.25 0.97 -0.75 4.32 4.80 3hpiB1 LYS 144 HB2 0.01 -0.06 -0.07 -0.04 1.87 1.71 3hpiB1 LYS 144 HB3 0.01 -0.03 0.03 -0.04 1.79 1.76 3hpiB1 LYS 144 HG2 0.00 0.15 -0.27 -0.04 1.46 1.30 3hpiB1 LYS 144 HG3 -0.00 -0.07 -0.08 -0.04 1.46 1.26 3hpiB1 LYS 144 HD2 -0.01 -0.04 0.07 -0.04 1.69 1.66 3hpiB1 LYS 144 HD3 -0.00 0.14 -0.11 -0.04 1.68 1.66 3hpiB1 LYS 144 HE2 -0.01 0.00 0.00 -0.04 2.99 2.95 3hpiB1 LYS 144 HE3 -0.02 -0.06 0.03 -0.04 2.99 2.90 3hpiB1 SER 145 H 0.03 0.49 0.36 -0.55 8.46 8.79 3hpiB1 SER 145 HA 0.05 0.21 0.85 -0.75 4.49 4.86 3hpiB1 SER 145 HB2 0.07 -0.01 0.11 -0.04 3.95 4.08 3hpiB1 SER 145 HB3 0.05 0.07 -0.08 -0.04 3.93 3.93 3hpiB1 ALA 146 H 0.07 0.19 0.20 -0.55 8.40 8.31 3hpiB1 ALA 146 HA 0.05 0.14 0.71 -0.75 4.34 4.48 3hpiB1 ALA 146 HB3 0.03 0.01 0.00 -0.04 1.41 1.42 3hpiB1 LEU 147 H 0.10 0.21 0.08 -0.55 8.37 8.22 3hpiB1 LEU 147 HA 0.13 0.26 0.81 -0.75 4.35 4.79 3hpiB1 LEU 147 HB2 0.05 0.07 -0.31 -0.04 1.64 1.40 3hpiB1 LEU 147 HB3 0.16 -0.02 -0.05 -0.04 1.64 1.69 3hpiB1 LEU 147 HG 0.45 -0.05 -0.49 -0.04 1.64 1.50 3hpiB1 LEU 147 HD13 0.00 0.03 -0.37 -0.04 0.93 0.55 3hpiB1 LEU 147 HD23 0.12 -0.00 -0.16 -0.04 0.89 0.80 3hpiB1 MET 148 H 0.17 0.70 0.21 -0.55 8.47 9.00 3hpiB1 MET 148 HA 0.12 0.12 0.81 -0.75 4.52 4.82 3hpiB1 MET 148 HB2 0.10 0.07 0.09 -0.04 2.15 2.37 3hpiB1 MET 148 HB3 0.04 -0.10 -0.00 -0.04 2.03 1.93 3hpiB1 MET 148 HG2 0.06 0.09 0.02 -0.04 2.63 2.76 3hpiB1 MET 148 HG3 0.08 -0.02 -0.35 -0.04 2.56 2.23 3hpiB1 MET 148 HE3 0.04 0.02 -0.16 -0.04 2.10 1.96 3hpiB1 PHE 149 H -0.05 0.35 0.13 -0.55 8.34 8.21 3hpiB1 PHE 149 HA -0.11 0.09 0.60 -0.75 4.62 4.45 3hpiB1 PHE 149 HB2 0.03 0.08 0.17 -0.04 3.15 3.39 3hpiB1 PHE 149 HB3 0.04 -0.06 -0.06 -0.04 3.06 2.94 3hpiB1 PHE 149 HD2 0.18 -0.04 -0.29 -0.04 7.28 7.10 3hpiB1 PHE 149 HE2 0.29 0.02 -0.28 -0.04 7.38 7.37 3hpiB1 PHE 149 HZ 0.20 -0.01 -0.13 -0.04 7.32 7.34 3hpiB1 ASN 150 H -0.31 0.16 0.07 -0.55 8.53 7.91 3hpiB1 ASN 150 HA -0.23 0.03 0.18 -0.75 4.76 3.99 3hpiB1 ASN 150 HB2 -0.49 0.02 0.02 -0.04 2.88 2.39 3hpiB1 ASN 150 HB3 -1.32 0.06 0.18 -0.04 2.79 1.67 3hpiB1 ASN 150 HD21 0.07 0.03 0.04 -0.04 7.03 7.13 3hpiB1 ASN 150 HD22 -0.08 0.08 0.06 -0.04 7.74 7.76 3hpiB1 LEU 151 H -0.20 0.54 0.29 -0.55 8.37 8.46 3hpiB1 LEU 151 HA -0.15 0.11 0.59 -0.75 4.35 4.15 3hpiB1 LEU 151 HB2 -0.14 0.19 0.11 -0.04 1.64 1.77 3hpiB1 LEU 151 HB3 -0.12 -0.03 0.11 -0.04 1.64 1.55 3hpiB1 LEU 151 HG -0.39 0.11 0.11 -0.04 1.64 1.43 3hpiB1 LEU 151 HD13 -0.15 0.02 -0.04 -0.04 0.93 0.72 3hpiB1 LEU 151 HD23 -0.79 -0.03 -0.17 -0.04 0.89 -0.14 3hpiB1 GLN 152 H -0.05 -0.07 -0.10 -0.55 8.47 7.71 3hpiB1 GLN 152 HA 0.01 0.24 0.55 -0.75 4.36 4.41 3hpiB1 GLN 152 HB2 0.02 -0.14 0.03 -0.04 2.15 2.02 3hpiB1 GLN 152 HB3 0.02 0.04 0.06 -0.04 2.02 2.10 3hpiB1 GLN 152 HG2 -0.03 -0.04 0.11 -0.04 2.40 2.39 3hpiB1 GLN 152 HG3 -0.01 -0.06 -0.00 -0.04 2.39 2.28 3hpiB1 GLN 152 HE21 -0.04 0.38 0.03 -0.04 6.97 7.30 3hpiB1 GLN 152 HE22 -0.06 0.36 -0.24 -0.04 7.69 7.72 3hpiB1 GLU 153 H 0.14 0.10 -0.19 -0.55 8.60 8.10 3hpiB1 GLU 153 HA 0.12 0.31 0.96 -0.75 4.29 4.92 3hpiB1 GLU 153 HB2 0.47 -0.02 0.12 -0.04 2.09 2.62 3hpiB1 GLU 153 HB3 0.24 -0.09 0.01 -0.04 1.99 2.11 3hpiB1 GLU 153 HG2 0.11 -0.05 -0.11 -0.04 2.34 2.24 3hpiB1 GLU 153 HG3 0.15 -0.03 0.01 -0.04 2.34 2.42 3hpiB1 PRO 154 HA 0.30 0.08 0.30 -0.51 4.44 4.62 3hpiB1 PRO 154 HB2 0.55 0.03 -0.06 -0.04 2.28 2.76 3hpiB1 PRO 154 HB3 0.23 0.11 -0.11 -0.04 2.02 2.22 3hpiB1 PRO 154 HG2 -0.01 -0.04 0.04 -0.04 2.03 1.97 3hpiB1 PRO 154 HG3 0.21 0.18 0.09 -0.04 2.03 2.47 3hpiB1 PRO 154 HD2 0.06 0.05 0.26 -0.04 3.68 4.01 3hpiB1 PRO 154 HD3 0.11 0.27 0.20 -0.04 3.65 4.19 3hpiB1 TYR 155 H 0.14 0.07 -0.41 -0.55 8.29 7.54 3hpiB1 TYR 155 HA 0.22 0.10 0.42 -0.75 4.56 4.55 3hpiB1 TYR 155 HB2 -0.40 -0.03 0.05 -0.04 3.06 2.64 3hpiB1 TYR 155 HB3 -0.20 -0.02 -0.01 -0.04 2.98 2.72 3hpiB1 TYR 155 HD2 -0.15 -0.02 -0.06 -0.04 7.15 6.88 3hpiB1 TYR 155 HE2 0.31 0.02 -0.08 -0.04 6.85 7.06 3hpiB1 PHE 156 H 0.51 0.35 -0.16 -0.55 8.34 8.50 3hpiB1 PHE 156 HA 0.19 0.08 0.48 -0.75 4.62 4.62 3hpiB1 PHE 156 HB2 0.31 0.25 0.15 -0.04 3.15 3.82 3hpiB1 PHE 156 HB3 0.57 0.01 -0.02 -0.04 3.06 3.57 3hpiB1 PHE 156 HD2 0.28 0.06 0.03 -0.04 7.28 7.61 3hpiB1 PHE 156 HE2 0.30 -0.00 0.07 -0.04 7.38 7.71 3hpiB1 PHE 156 HZ 0.69 -0.04 0.04 -0.04 7.32 7.96 3hpiB1 THR 157 H 0.41 0.10 -0.23 -0.55 8.28 8.02 3hpiB1 THR 157 HA 0.35 0.20 0.75 -0.75 4.39 4.93 3hpiB1 THR 157 HB 0.15 -0.04 0.00 -0.04 4.32 4.39 3hpiB1 THR 157 HG23 0.26 0.04 -0.12 -0.04 1.22 1.36 3hpiB1 TRP 158 H 0.48 0.51 -0.11 -0.55 7.97 8.31 3hpiB1 TRP 158 HA 0.09 -0.06 0.30 -0.75 4.62 4.19 3hpiB1 TRP 158 HB2 0.43 0.08 0.09 -0.04 3.23 3.79 3hpiB1 TRP 158 HB3 0.22 0.08 0.07 -0.04 3.23 3.56 3hpiB1 TRP 158 HD1 -0.44 0.05 -0.09 -0.04 7.22 6.69 3hpiB1 TRP 158 HE1 -1.08 0.05 -0.07 -0.04 10.20 9.06 3hpiB1 TRP 158 HE3 0.12 0.01 -0.05 -0.04 7.59 7.62 3hpiB1 TRP 158 HZ2 -0.04 -0.16 -0.24 -0.04 7.44 6.96 3hpiB1 TRP 158 HZ3 0.06 0.01 -0.09 -0.04 7.13 7.07 3hpiB1 TRP 158 HH2 0.07 0.06 -0.34 -0.04 7.19 6.94 3hpiB1 PRO 159 HA -0.15 0.21 0.16 -0.51 4.44 4.15 3hpiB1 PRO 159 HB2 0.07 0.04 -0.13 -0.04 2.28 2.21 3hpiB1 PRO 159 HB3 0.03 0.05 -0.27 -0.04 2.02 1.80 3hpiB1 PRO 159 HG2 0.02 0.07 -0.06 -0.04 2.03 2.02 3hpiB1 PRO 159 HG3 0.04 -0.07 -0.03 -0.04 2.03 1.93 3hpiB1 PRO 159 HD2 0.16 0.18 -0.69 -0.04 3.68 3.28 3hpiB1 PRO 159 HD3 0.24 0.18 -0.08 -0.04 3.65 3.96 3hpiB1 LEU 160 H -0.13 0.29 -0.34 -0.55 8.37 7.65 3hpiB1 LEU 160 HA -0.36 0.09 0.45 -0.75 4.35 3.77 3hpiB1 LEU 160 HB2 -0.88 0.01 -0.00 -0.04 1.64 0.73 3hpiB1 LEU 160 HB3 -0.41 0.14 0.06 -0.04 1.64 1.39 3hpiB1 LEU 160 HG -0.69 -0.02 -0.34 -0.04 1.64 0.55 3hpiB1 LEU 160 HD13 -1.61 -0.01 -0.01 -0.04 0.93 -0.74 3hpiB1 LEU 160 HD23 -0.97 -0.01 -0.08 -0.04 0.89 -0.20 3hpiB1 ILE 161 H -0.31 0.40 -0.10 -0.55 8.25 7.68 3hpiB1 ILE 161 HA -0.32 -0.06 0.42 -0.75 4.18 3.47 3hpiB1 ILE 161 HB -0.50 0.06 0.07 -0.04 1.89 1.48 3hpiB1 ILE 161 HG12 -0.12 -0.07 -0.07 -0.04 1.49 1.19 3hpiB1 ILE 161 HG13 -0.12 0.14 -0.08 -0.04 1.21 1.10 3hpiB1 ILE 161 HG23 -0.24 0.00 -0.04 -0.04 0.93 0.60 3hpiB1 ILE 161 HD13 0.14 -0.02 -0.12 -0.04 0.88 0.85 3hpiB1 ALA 162 H -0.82 0.69 -0.21 -0.55 8.40 7.51 3hpiB1 ALA 162 HA -0.55 -0.10 0.52 -0.75 4.34 3.46 3hpiB1 ALA 162 HB3 -0.98 0.02 0.01 -0.04 1.41 0.41 3hpiB1 ALA 163 H -0.27 0.23 -0.38 -0.55 8.40 7.43 3hpiB1 ALA 163 HA -0.07 0.21 0.41 -0.75 4.34 4.13 3hpiB1 ALA 163 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 3hpiB1 ASP 164 H 0.01 0.16 -0.28 -0.55 8.40 7.73 3hpiB1 ASP 164 HA -0.01 0.25 0.76 -0.75 4.63 4.87 3hpiB1 ASP 164 HB2 0.09 0.00 -0.00 -0.04 2.71 2.76 3hpiB1 ASP 164 HB3 0.08 0.06 0.12 -0.04 2.70 2.92 3hpiB1 GLY 165 H -0.04 0.63 -0.36 -0.55 8.43 8.11 3hpiB1 GLY 165 HA2 0.06 0.06 0.27 -0.51 4.01 3.90 3hpiB1 GLY 165 HA3 0.03 0.07 0.97 -0.51 4.01 4.58 3hpiB1 GLY 166 H -0.13 0.16 -0.08 -0.55 8.43 7.84 3hpiB1 GLY 166 HA2 -0.11 0.07 0.60 -0.51 4.01 4.06 3hpiB1 GLY 166 HA3 -0.24 0.04 0.26 -0.51 4.01 3.56 3hpiB1 TYR 167 H -0.12 0.53 0.23 -0.55 8.29 8.38 3hpiB1 TYR 167 HA 0.53 0.10 0.37 -0.75 4.56 4.81 3hpiB1 TYR 167 HB2 0.17 -0.07 -0.02 -0.04 3.06 3.10 3hpiB1 TYR 167 HB3 0.10 0.27 -0.18 -0.04 2.98 3.13 3hpiB1 TYR 167 HD2 0.05 0.14 -0.53 -0.04 7.15 6.77 3hpiB1 TYR 167 HE2 0.06 0.08 -0.19 -0.04 6.85 6.76 3hpiB1 ALA 168 H 0.25 0.19 0.06 -0.55 8.40 8.35 3hpiB1 ALA 168 HA -0.81 0.08 0.55 -0.75 4.34 3.40 3hpiB1 ALA 168 HB3 -1.19 0.01 0.08 -0.04 1.41 0.26 3hpiB1 PHE 169 H 0.11 0.19 0.08 -0.55 8.34 8.17 3hpiB1 PHE 169 HA 0.20 0.43 0.87 -0.75 4.62 5.36 3hpiB1 PHE 169 HB2 -0.10 -0.09 -0.03 -0.04 3.15 2.90 3hpiB1 PHE 169 HB3 0.12 0.09 -0.18 -0.04 3.06 3.05 3hpiB1 PHE 169 HD2 -0.19 0.07 -0.11 -0.04 7.28 7.00 3hpiB1 PHE 169 HE2 -0.17 0.06 -0.13 -0.04 7.38 7.10 3hpiB1 PHE 169 HZ -0.05 0.04 -0.15 -0.04 7.32 7.12 3hpiB1 LYS 170 H 0.38 0.55 0.21 -0.55 8.42 9.01 3hpiB1 LYS 170 HA -0.11 0.05 0.42 -0.75 4.32 3.92 3hpiB1 LYS 170 HB2 0.16 0.05 0.19 -0.04 1.87 2.23 3hpiB1 LYS 170 HB3 0.03 -0.05 -0.05 -0.04 1.79 1.68 3hpiB1 LYS 170 HG2 -0.35 0.02 -0.00 -0.04 1.46 1.09 3hpiB1 LYS 170 HG3 -0.43 0.01 -0.07 -0.04 1.46 0.93 3hpiB1 LYS 170 HD2 0.11 -0.02 -0.03 -0.04 1.69 1.72 3hpiB1 LYS 170 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.58 3hpiB1 LYS 170 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 3hpiB1 LYS 170 HE3 -0.10 0.03 -0.05 -0.04 2.99 2.83 3hpiB1 TYR 171 H 0.10 0.16 0.11 -0.55 8.29 8.11 3hpiB1 TYR 171 HA -0.23 0.37 0.89 -0.75 4.56 4.83 3hpiB1 TYR 171 HB2 -0.10 0.03 0.03 -0.04 3.06 2.98 3hpiB1 TYR 171 HB3 -0.08 -0.03 0.21 -0.04 2.98 3.04 3hpiB1 TYR 171 HD2 -0.59 0.01 -0.20 -0.04 7.15 6.33 3hpiB1 TYR 171 HE2 -0.19 0.06 -0.26 -0.04 6.85 6.42 3hpiB1 GLU 172 H -0.07 0.24 -0.03 -0.55 8.60 8.19 3hpiB1 GLU 172 HA -0.18 0.12 0.83 -0.75 4.29 4.31 3hpiB1 GLU 172 HB2 -0.04 0.00 0.00 -0.04 2.09 2.01 3hpiB1 GLU 172 HB3 -0.06 0.01 0.02 -0.04 1.99 1.91 3hpiB1 GLU 172 HG2 -0.04 0.06 -0.10 -0.04 2.34 2.21 3hpiB1 GLU 172 HG3 -0.01 -0.11 -0.22 -0.04 2.34 1.96 3hpiB1 ASN 173 H -0.18 0.15 0.15 -0.55 8.53 8.10 3hpiB1 ASN 173 HA -0.14 0.04 0.34 -0.75 4.76 4.24 3hpiB1 ASN 173 HB2 -0.08 -0.05 -0.14 -0.04 2.88 2.57 3hpiB1 ASN 173 HB3 -0.09 0.17 0.09 -0.04 2.79 2.92 3hpiB1 ASN 173 HD21 -0.05 -0.00 -0.00 -0.04 7.03 6.94 3hpiB1 ASN 173 HD22 -0.09 0.03 0.14 -0.04 7.74 7.78 3hpiB1 GLY 174 H -0.44 0.10 -0.10 -0.55 8.43 7.44 3hpiB1 GLY 174 HA2 -0.55 0.02 0.23 -0.51 4.01 3.20 3hpiB1 GLY 174 HA3 -0.17 0.03 0.30 -0.51 4.01 3.65 3hpiB1 LYS 175 H -0.44 0.23 -1.00 -0.55 8.42 6.66 3hpiB1 LYS 175 HA 0.02 0.11 0.63 -0.75 4.32 4.32 3hpiB1 LYS 175 HB2 -0.06 0.10 -0.06 -0.04 1.87 1.81 3hpiB1 LYS 175 HB3 0.02 -0.15 0.12 -0.04 1.79 1.74 3hpiB1 LYS 175 HG2 0.02 0.00 0.06 -0.04 1.46 1.49 3hpiB1 LYS 175 HG3 -0.05 0.12 -0.45 -0.04 1.46 1.03 3hpiB1 LYS 175 HD2 0.00 -0.06 0.02 -0.04 1.69 1.61 3hpiB1 LYS 175 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.59 3hpiB1 LYS 175 HE2 -0.04 0.09 0.00 -0.04 2.99 3.00 3hpiB1 LYS 175 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 3hpiB1 TYR 176 H 0.16 0.14 0.13 -0.55 8.29 8.17 3hpiB1 TYR 176 HA 0.17 0.41 1.08 -0.75 4.56 5.47 3hpiB1 TYR 176 HB2 0.02 -0.08 0.14 -0.04 3.06 3.10 3hpiB1 TYR 176 HB3 0.03 0.01 -0.14 -0.04 2.98 2.83 3hpiB1 TYR 176 HD2 0.15 0.08 -0.19 -0.04 7.15 7.15 3hpiB1 TYR 176 HE2 0.03 0.04 -0.04 -0.04 6.85 6.84 3hpiB1 ASP 177 H 0.19 0.56 0.22 -0.55 8.40 8.83 3hpiB1 ASP 177 HA 0.09 0.07 0.60 -0.75 4.63 4.64 3hpiB1 ASP 177 HB2 0.08 0.05 0.12 -0.04 2.71 2.91 3hpiB1 ASP 177 HB3 0.15 0.01 0.29 -0.04 2.70 3.10 3hpiB1 ILE 178 H 0.06 0.27 0.24 -0.55 8.25 8.26 3hpiB1 ILE 178 HA -0.03 0.06 0.28 -0.75 4.18 3.73 3hpiB1 ILE 178 HB -0.12 -0.02 0.12 -0.04 1.89 1.82 3hpiB1 ILE 178 HG12 -0.00 0.01 -0.01 -0.04 1.49 1.44 3hpiB1 ILE 178 HG13 0.07 0.07 -0.38 -0.04 1.21 0.92 3hpiB1 ILE 178 HG23 0.03 0.01 0.12 -0.04 0.93 1.04 3hpiB1 ILE 178 HD13 0.01 0.00 0.06 -0.04 0.88 0.91 3hpiB1 LYS 179 H 0.11 0.01 -0.23 -0.55 8.42 7.75 3hpiB1 LYS 179 HA 0.13 0.21 0.56 -0.75 4.32 4.46 3hpiB1 LYS 179 HB2 0.07 -0.02 0.07 -0.04 1.87 1.96 3hpiB1 LYS 179 HB3 0.08 -0.03 -0.02 -0.04 1.79 1.78 3hpiB1 LYS 179 HG2 0.06 -0.02 0.02 -0.04 1.46 1.48 3hpiB1 LYS 179 HG3 0.07 -0.02 0.07 -0.04 1.46 1.54 3hpiB1 LYS 179 HD2 0.08 0.06 0.12 -0.04 1.69 1.92 3hpiB1 LYS 179 HD3 0.06 -0.01 0.04 -0.04 1.68 1.74 3hpiB1 LYS 179 HE2 0.05 -0.05 0.01 -0.04 2.99 2.96 3hpiB1 LYS 179 HE3 0.05 -0.08 0.02 -0.04 2.99 2.94 3hpiB1 ASP 180 H 0.19 0.22 -0.37 -0.55 8.40 7.90 3hpiB1 ASP 180 HA 0.14 0.12 0.69 -0.75 4.63 4.83 3hpiB1 ASP 180 HB2 0.14 -0.06 0.08 -0.04 2.71 2.83 3hpiB1 ASP 180 HB3 0.22 -0.03 0.30 -0.04 2.70 3.15 3hpiB1 VAL 181 H 0.08 0.29 0.15 -0.55 8.24 8.20 3hpiB1 VAL 181 HA -0.06 0.36 0.96 -0.75 4.13 4.63 3hpiB1 VAL 181 HB -0.02 -0.06 0.12 -0.04 2.12 2.12 3hpiB1 VAL 181 HG13 -0.20 -0.03 0.04 -0.04 0.97 0.73 3hpiB1 VAL 181 HG23 -0.04 0.04 -0.16 -0.04 0.95 0.75 3hpiB1 GLY 182 H -0.53 0.49 -0.02 -0.55 8.43 7.81 3hpiB1 GLY 182 HA2 -0.45 0.12 0.89 -0.51 4.01 4.06 3hpiB1 GLY 182 HA3 -1.62 0.04 0.39 -0.51 4.01 2.30 3hpiB1 VAL 183 H -0.10 0.21 -0.15 -0.55 8.24 7.65 3hpiB1 VAL 183 HA 0.14 0.15 0.76 -0.75 4.13 4.43 3hpiB1 VAL 183 HB 0.12 -0.01 0.06 -0.04 2.12 2.26 3hpiB1 VAL 183 HG13 0.21 0.02 -0.05 -0.04 0.97 1.11 3hpiB1 VAL 183 HG23 0.01 0.03 -0.19 -0.04 0.95 0.75 3hpiB1 ASP 184 H -0.06 0.08 -0.07 -0.55 8.40 7.80 3hpiB1 ASP 184 HA -0.01 0.24 0.86 -0.75 4.63 4.97 3hpiB1 ASP 184 HB2 -0.00 -0.01 -0.05 -0.04 2.71 2.60 3hpiB1 ASP 184 HB3 -0.01 0.04 0.00 -0.04 2.70 2.69 3hpiB1 ASN 185 H -0.07 0.06 -0.28 -0.55 8.53 7.69 3hpiB1 ASN 185 HA -0.01 0.21 0.54 -0.75 4.76 4.74 3hpiB1 ASN 185 HB2 0.00 -0.06 0.15 -0.04 2.88 2.93 3hpiB1 ASN 185 HB3 -0.03 0.09 0.07 -0.04 2.79 2.87 3hpiB1 ASN 185 HD21 -0.13 0.31 0.11 -0.04 7.03 7.28 3hpiB1 ASN 185 HD22 -0.11 -0.02 0.05 -0.04 7.74 7.63 3hpiB1 ALA 186 H 0.00 0.20 0.13 -0.55 8.40 8.19 3hpiB1 ALA 186 HA 0.00 0.08 0.38 -0.75 4.34 4.05 3hpiB1 ALA 186 HB3 0.01 0.04 0.09 -0.04 1.41 1.50 3hpiB1 GLY 187 H -0.00 0.06 -0.26 -0.55 8.43 7.68 3hpiB1 GLY 187 HA2 0.01 0.17 0.34 -0.51 4.01 4.02 3hpiB1 GLY 187 HA3 -0.01 0.10 -0.06 -0.51 4.01 3.54 3hpiB1 ALA 188 H -0.05 0.07 -0.35 -0.55 8.40 7.52 3hpiB1 ALA 188 HA -0.15 0.32 0.43 -0.75 4.34 4.19 3hpiB1 ALA 188 HB3 -0.06 0.03 -0.03 -0.04 1.41 1.31 3hpiB1 LYS 189 H -0.02 0.41 -0.34 -0.55 8.42 7.92 3hpiB1 LYS 189 HA -0.01 -0.00 0.32 -0.75 4.32 3.88 3hpiB1 LYS 189 HB2 0.01 0.08 0.06 -0.04 1.87 1.98 3hpiB1 LYS 189 HB3 0.01 -0.08 -0.05 -0.04 1.79 1.63 3hpiB1 LYS 189 HG2 -0.00 -0.07 -0.09 -0.04 1.46 1.27 3hpiB1 LYS 189 HG3 -0.01 0.26 -0.15 -0.04 1.46 1.53 3hpiB1 LYS 189 HD2 0.00 -0.03 -0.15 -0.04 1.69 1.47 3hpiB1 LYS 189 HD3 0.01 -0.10 -0.06 -0.04 1.68 1.49 3hpiB1 LYS 189 HE2 0.00 -0.09 -0.00 -0.04 2.99 2.86 3hpiB1 LYS 189 HE3 -0.00 0.42 -0.08 -0.04 2.99 3.29 3hpiB1 ALA 190 H 0.03 0.58 -0.21 -0.55 8.40 8.26 3hpiB1 ALA 190 HA 0.10 -0.02 0.39 -0.75 4.34 4.05 3hpiB1 ALA 190 HB3 0.15 0.04 0.11 -0.04 1.41 1.67 3hpiB1 GLY 191 H -0.01 0.50 -0.15 -0.55 8.43 8.22 3hpiB1 GLY 191 HA2 -0.67 0.01 0.36 -0.51 4.01 3.20 3hpiB1 GLY 191 HA3 -0.29 0.15 0.31 -0.51 4.01 3.67 3hpiB1 LEU 192 H -0.10 0.69 0.02 -0.55 8.37 8.43 3hpiB1 LEU 192 HA -0.09 0.01 0.39 -0.75 4.35 3.90 3hpiB1 LEU 192 HB2 -0.04 0.02 0.09 -0.04 1.64 1.68 3hpiB1 LEU 192 HB3 -0.03 0.08 0.09 -0.04 1.64 1.73 3hpiB1 LEU 192 HG -0.02 -0.05 -0.13 -0.04 1.64 1.40 3hpiB1 LEU 192 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.92 3hpiB1 LEU 192 HD23 0.01 0.01 -0.07 -0.04 0.89 0.80 3hpiB1 THR 193 H -0.02 0.58 -0.34 -0.55 8.28 7.95 3hpiB1 THR 193 HA -0.01 -0.05 0.43 -0.75 4.39 4.01 3hpiB1 THR 193 HB 0.07 0.16 0.16 -0.04 4.32 4.67 3hpiB1 THR 193 HG23 0.05 -0.03 -0.09 -0.04 1.22 1.11 3hpiB1 PHE 194 H 0.05 0.54 -0.17 -0.55 8.34 8.20 3hpiB1 PHE 194 HA -0.01 0.01 0.44 -0.75 4.62 4.31 3hpiB1 PHE 194 HB2 -0.11 0.05 0.13 -0.04 3.15 3.18 3hpiB1 PHE 194 HB3 -0.55 0.17 0.13 -0.04 3.06 2.76 3hpiB1 PHE 194 HD2 -0.13 0.02 -0.11 -0.04 7.28 7.02 3hpiB1 PHE 194 HE2 0.26 0.02 -0.06 -0.04 7.38 7.55 3hpiB1 PHE 194 HZ 0.22 0.15 -0.17 -0.04 7.32 7.48 3hpiB1 LEU 195 H -0.09 0.41 -0.25 -0.55 8.37 7.89 3hpiB1 LEU 195 HA -0.11 0.03 0.40 -0.75 4.35 3.92 3hpiB1 LEU 195 HB2 -0.14 0.02 0.06 -0.04 1.64 1.54 3hpiB1 LEU 195 HB3 -0.08 0.13 0.16 -0.04 1.64 1.81 3hpiB1 LEU 195 HG -0.03 0.01 -0.19 -0.04 1.64 1.39 3hpiB1 LEU 195 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.90 3hpiB1 LEU 195 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.81 3hpiB1 VAL 196 H -0.06 0.61 -0.05 -0.55 8.24 8.18 3hpiB1 VAL 196 HA -0.04 0.04 0.43 -0.75 4.13 3.80 3hpiB1 VAL 196 HB -0.03 0.05 0.15 -0.04 2.12 2.24 3hpiB1 VAL 196 HG13 -0.02 -0.00 -0.06 -0.04 0.97 0.84 3hpiB1 VAL 196 HG23 -0.03 0.02 -0.09 -0.04 0.95 0.81 3hpiB1 ASP 197 H -0.11 0.48 -0.30 -0.55 8.40 7.93 3hpiB1 ASP 197 HA -0.05 0.02 0.51 -0.75 4.63 4.35 3hpiB1 ASP 197 HB2 -0.21 0.13 0.18 -0.04 2.71 2.78 3hpiB1 ASP 197 HB3 -0.09 -0.04 0.01 -0.04 2.70 2.53 3hpiB1 LEU 198 H -0.23 0.49 -0.17 -0.55 8.37 7.91 3hpiB1 LEU 198 HA 0.02 0.01 0.38 -0.75 4.35 4.01 3hpiB1 LEU 198 HB2 -0.08 0.24 0.17 -0.04 1.64 1.93 3hpiB1 LEU 198 HB3 0.05 -0.08 -0.08 -0.04 1.64 1.50 3hpiB1 LEU 198 HG -0.66 0.14 0.05 -0.04 1.64 1.13 3hpiB1 LEU 198 HD13 0.26 -0.02 -0.07 -0.04 0.93 1.06 3hpiB1 LEU 198 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.79 3hpiB1 ILE 199 H -0.05 0.37 -0.29 -0.55 8.25 7.73 3hpiB1 ILE 199 HA -0.01 0.13 0.53 -0.75 4.18 4.07 3hpiB1 ILE 199 HB -0.04 0.10 0.19 -0.04 1.89 2.10 3hpiB1 ILE 199 HG12 -0.03 -0.10 -0.28 -0.04 1.49 1.04 3hpiB1 ILE 199 HG13 -0.03 0.13 -0.03 -0.04 1.21 1.24 3hpiB1 ILE 199 HG23 -0.03 -0.00 -0.06 -0.04 0.93 0.79 3hpiB1 ILE 199 HD13 -0.05 -0.02 -0.07 -0.04 0.88 0.70 3hpiB1 LYS 200 H -0.04 0.75 0.11 -0.55 8.42 8.69 3hpiB1 LYS 200 HA -0.03 0.02 0.46 -0.75 4.32 4.02 3hpiB1 LYS 200 HB2 -0.03 0.02 0.21 -0.04 1.87 2.02 3hpiB1 LYS 200 HB3 -0.03 -0.07 0.08 -0.04 1.79 1.73 3hpiB1 LYS 200 HG2 -0.02 -0.02 0.09 -0.04 1.46 1.47 3hpiB1 LYS 200 HG3 -0.03 0.26 0.16 -0.04 1.46 1.80 3hpiB1 LYS 200 HD2 -0.02 -0.05 -0.04 -0.04 1.69 1.54 3hpiB1 LYS 200 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.61 3hpiB1 LYS 200 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.94 3hpiB1 LYS 200 HE3 -0.01 -0.10 0.02 -0.04 2.99 2.85 3hpiB1 ASN 201 H -0.04 0.53 -0.33 -0.55 8.53 8.14 3hpiB1 ASN 201 HA -0.08 0.07 0.60 -0.75 4.76 4.59 3hpiB1 ASN 201 HB2 -0.01 0.06 0.09 -0.04 2.88 2.98 3hpiB1 ASN 201 HB3 -0.16 -0.06 0.15 -0.04 2.79 2.68 3hpiB1 ASN 201 HD21 0.01 -0.08 -0.01 -0.04 7.03 6.90 3hpiB1 ASN 201 HD22 0.05 -0.04 -0.05 -0.04 7.74 7.66 3hpiB1 LYS 202 H -0.07 0.49 -0.57 -0.55 8.42 7.71 3hpiB1 LYS 202 HA -0.06 0.13 0.37 -0.75 4.32 4.00 3hpiB1 LYS 202 HB2 -0.14 0.21 -0.15 -0.04 1.87 1.76 3hpiB1 LYS 202 HB3 -0.08 -0.08 0.21 -0.04 1.79 1.81 3hpiB1 LYS 202 HG2 -0.06 0.10 -0.15 -0.04 1.46 1.31 3hpiB1 LYS 202 HG3 -0.05 -0.07 -0.03 -0.04 1.46 1.27 3hpiB1 LYS 202 HD2 -0.03 -0.08 0.04 -0.04 1.69 1.58 3hpiB1 LYS 202 HD3 -0.04 0.16 0.11 -0.04 1.68 1.87 3hpiB1 LYS 202 HE2 -0.03 0.08 0.06 -0.04 2.99 3.05 3hpiB1 LYS 202 HE3 -0.03 -0.05 0.03 -0.04 2.99 2.90 3hpiB1 HIS 203 H -0.02 0.59 0.02 -0.55 8.41 8.46 3hpiB1 HIS 203 HA 0.02 0.10 0.67 -0.75 4.63 4.67 3hpiB1 HIS 203 HB2 -0.00 0.09 0.15 -0.04 3.26 3.46 3hpiB1 HIS 203 HB3 0.04 -0.11 0.05 -0.04 3.20 3.14 3hpiB1 HIS 203 HD2 -0.03 -0.03 0.00 -0.04 6.97 6.87 3hpiB1 HIS 203 HE1 0.02 -0.02 0.03 -0.04 7.75 7.73 3hpiB1 MET 204 H 0.05 0.36 0.06 -0.55 8.47 8.39 3hpiB1 MET 204 HA 0.05 0.15 0.62 -0.75 4.52 4.59 3hpiB1 MET 204 HB2 0.04 -0.05 -0.20 -0.04 2.15 1.90 3hpiB1 MET 204 HB3 -0.01 -0.03 0.01 -0.04 2.03 1.96 3hpiB1 MET 204 HG2 0.13 0.27 0.08 -0.04 2.63 3.07 3hpiB1 MET 204 HG3 0.16 -0.08 -0.36 -0.04 2.56 2.24 3hpiB1 MET 204 HE3 0.11 -0.02 -0.11 -0.04 2.10 2.04 3hpiB1 ASN 205 H -0.02 0.14 0.13 -0.55 8.53 8.23 3hpiB1 ASN 205 HA -0.02 0.27 0.94 -0.75 4.76 5.20 3hpiB1 ASN 205 HB2 -0.02 -0.10 0.06 -0.04 2.88 2.77 3hpiB1 ASN 205 HB3 -0.02 -0.04 0.04 -0.04 2.79 2.73 3hpiB1 ASN 205 HD21 -0.00 0.10 -0.07 -0.04 7.03 7.02 3hpiB1 ASN 205 HD22 -0.01 -0.09 -0.04 -0.04 7.74 7.56 3hpiB1 ALA 206 H -0.03 0.26 0.15 -0.55 8.40 8.23 3hpiB1 ALA 206 HA -0.05 0.09 0.34 -0.75 4.34 3.96 3hpiB1 ALA 206 HB3 -0.03 0.04 0.03 -0.04 1.41 1.42 3hpiB1 ASP 207 H -0.03 0.05 -0.29 -0.55 8.40 7.59 3hpiB1 ASP 207 HA -0.03 0.24 0.67 -0.75 4.63 4.75 3hpiB1 ASP 207 HB2 -0.02 -0.04 0.12 -0.04 2.71 2.73 3hpiB1 ASP 207 HB3 -0.02 0.04 0.00 -0.04 2.70 2.68 3hpiB1 THR 208 H -0.06 0.48 -0.39 -0.55 8.28 7.76 3hpiB1 THR 208 HA -0.04 -0.03 0.44 -0.75 4.39 4.00 3hpiB1 THR 208 HB -0.12 0.12 0.16 -0.04 4.32 4.44 3hpiB1 THR 208 HG23 -0.08 -0.04 -0.18 -0.04 1.22 0.87 3hpiB1 ASP 209 H -0.04 0.06 0.19 -0.55 8.40 8.06 3hpiB1 ASP 209 HA -0.07 0.10 0.92 -0.75 4.63 4.82 3hpiB1 ASP 209 HB2 0.02 -0.17 0.23 -0.04 2.71 2.75 3hpiB1 ASP 209 HB3 -0.01 0.23 0.01 -0.04 2.70 2.88 3hpiB1 TYR 210 H 0.08 0.19 0.17 -0.55 8.29 8.19 3hpiB1 TYR 210 HA -0.12 0.08 0.42 -0.75 4.56 4.20 3hpiB1 TYR 210 HB2 -0.06 -0.00 0.19 -0.04 3.06 3.15 3hpiB1 TYR 210 HB3 -0.02 -0.01 0.18 -0.04 2.98 3.08 3hpiB1 TYR 210 HD2 0.02 -0.01 -0.10 -0.04 7.15 7.02 3hpiB1 TYR 210 HE2 0.41 0.03 -0.00 -0.04 6.85 7.24 3hpiB1 SER 211 H 0.16 0.10 0.01 -0.55 8.46 8.18 3hpiB1 SER 211 HA 0.14 0.12 0.37 -0.75 4.49 4.36 3hpiB1 SER 211 HB2 0.08 -0.05 0.13 -0.04 3.95 4.07 3hpiB1 SER 211 HB3 0.04 0.07 -0.02 -0.04 3.93 3.98 3hpiB1 ILE 212 H 0.01 -0.03 -0.30 -0.55 8.25 7.37 3hpiB1 ILE 212 HA 0.00 0.12 0.31 -0.75 4.18 3.86 3hpiB1 ILE 212 HB -0.03 -0.08 0.10 -0.04 1.89 1.84 3hpiB1 ILE 212 HG12 -0.00 -0.16 0.07 -0.04 1.49 1.36 3hpiB1 ILE 212 HG13 -0.01 0.12 0.08 -0.04 1.21 1.36 3hpiB1 ILE 212 HG23 -0.01 0.04 -0.10 -0.04 0.93 0.82 3hpiB1 ILE 212 HD13 0.00 0.04 -0.02 -0.04 0.88 0.86 3hpiB1 ALA 213 H -0.07 0.51 -0.14 -0.55 8.40 8.15 3hpiB1 ALA 213 HA -0.00 0.07 0.37 -0.75 4.34 4.03 3hpiB1 ALA 213 HB3 -0.10 0.05 -0.18 -0.04 1.41 1.15 3hpiB1 GLU 214 H -0.14 0.61 -0.08 -0.55 8.60 8.45 3hpiB1 GLU 214 HA -0.05 0.03 0.36 -0.75 4.29 3.87 3hpiB1 GLU 214 HB2 -0.28 -0.06 0.08 -0.04 2.09 1.79 3hpiB1 GLU 214 HB3 -0.01 0.05 0.12 -0.04 1.99 2.11 3hpiB1 GLU 214 HG2 0.06 0.05 -0.22 -0.04 2.34 2.19 3hpiB1 GLU 214 HG3 0.02 -0.01 0.01 -0.04 2.34 2.32 3hpiB1 ALA 215 H 0.01 0.56 -0.11 -0.55 8.40 8.31 3hpiB1 ALA 215 HA 0.04 0.04 0.36 -0.75 4.34 4.02 3hpiB1 ALA 215 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 3hpiB1 ALA 216 H 0.03 0.40 -0.27 -0.55 8.40 8.01 3hpiB1 ALA 216 HA 0.02 0.05 0.31 -0.75 4.34 3.97 3hpiB1 ALA 216 HB3 0.04 0.02 0.04 -0.04 1.41 1.47 3hpiB1 PHE 217 H 0.17 0.51 -0.12 -0.55 8.34 8.35 3hpiB1 PHE 217 HA -0.00 0.09 0.56 -0.75 4.62 4.52 3hpiB1 PHE 217 HB2 -0.01 0.04 -0.02 -0.04 3.15 3.12 3hpiB1 PHE 217 HB3 -0.03 -0.00 0.05 -0.04 3.06 3.03 3hpiB1 PHE 217 HD2 -0.03 0.03 -0.38 -0.04 7.28 6.86 3hpiB1 PHE 217 HE2 -0.07 0.05 -0.21 -0.04 7.38 7.11 3hpiB1 PHE 217 HZ 0.01 -0.02 -0.53 -0.04 7.32 6.73 3hpiB1 ASN 218 H 0.13 0.56 -0.07 -0.55 8.53 8.60 3hpiB1 ASN 218 HA 0.01 0.04 0.44 -0.75 4.76 4.49 3hpiB1 ASN 218 HB2 0.05 0.07 0.07 -0.04 2.88 3.03 3hpiB1 ASN 218 HB3 0.04 -0.02 0.11 -0.04 2.79 2.89 3hpiB1 ASN 218 HD21 0.07 -0.12 -0.17 -0.04 7.03 6.77 3hpiB1 ASN 218 HD22 0.06 0.01 -0.11 -0.04 7.74 7.66 3hpiB1 LYS 219 H -0.02 0.24 -0.56 -0.55 8.42 7.53 3hpiB1 LYS 219 HA -0.03 0.17 0.81 -0.75 4.32 4.51 3hpiB1 LYS 219 HB2 -0.01 0.07 0.05 -0.04 1.87 1.95 3hpiB1 LYS 219 HB3 -0.01 -0.04 0.12 -0.04 1.79 1.81 3hpiB1 LYS 219 HG2 -0.00 -0.04 0.00 -0.04 1.46 1.38 3hpiB1 LYS 219 HG3 0.00 -0.05 -0.20 -0.04 1.46 1.17 3hpiB1 LYS 219 HD2 0.01 -0.11 -0.02 -0.04 1.69 1.53 3hpiB1 LYS 219 HD3 0.01 0.16 -0.08 -0.04 1.68 1.73 3hpiB1 LYS 219 HE2 0.00 0.04 -0.04 -0.04 2.99 2.95 3hpiB1 LYS 219 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.92 3hpiB1 GLY 220 H -0.17 0.36 -0.36 -0.55 8.43 7.72 3hpiB1 GLY 220 HA2 -0.23 0.05 0.32 -0.51 4.01 3.64 3hpiB1 GLY 220 HA3 -0.11 0.02 0.36 -0.51 4.01 3.77 3hpiB1 GLU 221 H -0.06 0.52 0.09 -0.55 8.60 8.60 3hpiB1 GLU 221 HA -0.02 0.24 0.86 -0.75 4.29 4.61 3hpiB1 GLU 221 HB2 0.01 -0.08 0.03 -0.04 2.09 2.01 3hpiB1 GLU 221 HB3 0.00 -0.01 0.10 -0.04 1.99 2.04 3hpiB1 GLU 221 HG2 -0.01 0.10 -0.15 -0.04 2.34 2.24 3hpiB1 GLU 221 HG3 -0.02 -0.01 -0.24 -0.04 2.34 2.03 3hpiB1 THR 222 H -0.03 0.23 0.03 -0.55 8.28 7.96 3hpiB1 THR 222 HA 0.05 0.22 0.86 -0.75 4.39 4.77 3hpiB1 THR 222 HB 0.08 -0.03 -0.24 -0.04 4.32 4.09 3hpiB1 THR 222 HG23 0.21 -0.01 -0.28 -0.04 1.22 1.11 3hpiB1 ALA 223 H 0.07 0.57 0.24 -0.55 8.40 8.73 3hpiB1 ALA 223 HA 0.04 0.02 0.47 -0.75 4.34 4.12 3hpiB1 ALA 223 HB3 0.07 0.02 0.11 -0.04 1.41 1.57 3hpiB1 MET 224 H 0.19 0.18 -0.06 -0.55 8.47 8.23 3hpiB1 MET 224 HA 0.33 0.26 1.05 -0.75 4.52 5.41 3hpiB1 MET 224 HB2 0.04 -0.05 0.07 -0.04 2.15 2.17 3hpiB1 MET 224 HB3 0.02 0.00 0.13 -0.04 2.03 2.13 3hpiB1 MET 224 HG2 0.14 0.03 -0.07 -0.04 2.63 2.69 3hpiB1 MET 224 HG3 0.10 -0.08 -0.49 -0.04 2.56 2.05 3hpiB1 MET 224 HE3 -0.04 -0.01 -0.12 -0.04 2.10 1.89 3hpiB1 THR 225 H -0.10 0.68 0.44 -0.55 8.28 8.74 3hpiB1 THR 225 HA 0.07 0.18 0.59 -0.75 4.39 4.48 3hpiB1 THR 225 HB -0.09 0.07 -0.09 -0.04 4.32 4.17 3hpiB1 THR 225 HG23 -0.66 -0.01 -0.21 -0.04 1.22 0.30 3hpiB1 ILE 226 H 0.08 0.18 0.20 -0.55 8.25 8.16 3hpiB1 ILE 226 HA -0.04 0.35 1.10 -0.75 4.18 4.83 3hpiB1 ILE 226 HB -0.06 -0.10 0.10 -0.04 1.89 1.78 3hpiB1 ILE 226 HG12 -0.19 0.11 -0.08 -0.04 1.49 1.29 3hpiB1 ILE 226 HG13 -0.31 -0.10 -0.41 -0.04 1.21 0.35 3hpiB1 ILE 226 HG23 0.07 0.03 -0.13 -0.04 0.93 0.86 3hpiB1 ILE 226 HD13 -0.59 0.01 -0.12 -0.04 0.88 0.14 3hpiB1 ASN 227 H -0.00 0.56 0.30 -0.55 8.53 8.84 3hpiB1 ASN 227 HA 0.33 0.04 0.58 -0.75 4.76 4.95 3hpiB1 ASN 227 HB2 -0.06 0.00 -0.42 -0.04 2.88 2.36 3hpiB1 ASN 227 HB3 -0.19 0.11 -0.06 -0.04 2.79 2.60 3hpiB1 ASN 227 HD21 -0.26 -0.07 0.04 -0.04 7.03 6.69 3hpiB1 ASN 227 HD22 -0.17 0.06 -0.04 -0.04 7.74 7.55 3hpiB1 GLY 228 H -0.88 0.04 0.12 -0.55 8.43 7.17 3hpiB1 GLY 228 HA2 -0.64 0.37 0.75 -0.51 4.01 3.98 3hpiB1 GLY 228 HA3 -2.33 -0.03 0.27 -0.51 4.01 1.41 3hpiB1 PRO 229 HA -3.16 0.09 0.35 -0.51 4.44 1.20 3hpiB1 PRO 229 HB2 -0.54 0.18 -0.32 -0.04 2.28 1.56 3hpiB1 PRO 229 HB3 -1.40 -0.03 -0.06 -0.04 2.02 0.50 3hpiB1 PRO 229 HG2 -0.22 0.06 0.07 -0.04 2.03 1.89 3hpiB1 PRO 229 HG3 -0.56 0.10 0.08 -0.04 2.03 1.61 3hpiB1 PRO 229 HD2 -0.47 0.07 0.12 -0.04 3.68 3.35 3hpiB1 PRO 229 HD3 -0.44 0.32 0.27 -0.04 3.65 3.76 3hpiB1 TRP 230 H -0.47 0.04 -0.28 -0.55 7.97 6.71 3hpiB1 TRP 230 HA -0.13 0.16 0.26 -0.75 4.62 4.15 3hpiB1 TRP 230 HB2 0.06 0.24 -0.01 -0.04 3.23 3.48 3hpiB1 TRP 230 HB3 0.06 -0.01 -0.05 -0.04 3.23 3.20 3hpiB1 TRP 230 HD1 0.09 0.09 -0.29 -0.04 7.22 7.07 3hpiB1 TRP 230 HE1 0.39 -0.01 -0.02 -0.04 10.20 10.51 3hpiB1 TRP 230 HE3 -0.33 0.12 -0.07 -0.04 7.59 7.27 3hpiB1 TRP 230 HZ2 0.18 0.02 -0.01 -0.04 7.44 7.58 3hpiB1 TRP 230 HZ3 -1.12 0.05 -0.08 -0.04 7.13 5.93 3hpiB1 TRP 230 HH2 -0.05 0.05 -0.10 -0.04 7.19 7.05 3hpiB1 ALA 231 H -0.89 0.35 -0.49 -0.55 8.40 6.82 3hpiB1 ALA 231 HA 0.14 0.11 0.60 -0.75 4.34 4.44 3hpiB1 ALA 231 HB3 -0.12 0.02 0.01 -0.04 1.41 1.28 3hpiB1 TRP 232 H -0.26 0.54 -0.15 -0.55 7.97 7.55 3hpiB1 TRP 232 HA -0.16 0.04 0.31 -0.75 4.62 4.05 3hpiB1 TRP 232 HB2 0.02 0.08 0.11 -0.04 3.23 3.40 3hpiB1 TRP 232 HB3 0.09 -0.01 0.02 -0.04 3.23 3.29 3hpiB1 TRP 232 HD1 -0.17 -0.04 -0.17 -0.04 7.22 6.80 3hpiB1 TRP 232 HE1 -0.10 0.04 -0.21 -0.04 10.20 9.89 3hpiB1 TRP 232 HE3 0.03 0.03 0.00 -0.04 7.59 7.62 3hpiB1 TRP 232 HZ2 -0.03 0.08 -0.11 -0.04 7.44 7.34 3hpiB1 TRP 232 HZ3 0.01 -0.03 -0.08 -0.04 7.13 7.00 3hpiB1 TRP 232 HH2 0.00 0.02 -0.34 -0.04 7.19 6.83 3hpiB1 SER 233 H 0.17 0.22 -0.25 -0.55 8.46 8.05 3hpiB1 SER 233 HA 0.14 0.06 0.38 -0.75 4.49 4.32 3hpiB1 SER 233 HB2 0.11 0.06 0.15 -0.04 3.95 4.23 3hpiB1 SER 233 HB3 0.11 0.02 0.19 -0.04 3.93 4.20 3hpiB1 ASN 234 H 0.10 0.19 -0.11 -0.55 8.53 8.16 3hpiB1 ASN 234 HA 0.06 0.07 0.47 -0.75 4.76 4.61 3hpiB1 ASN 234 HB2 0.09 0.06 0.11 -0.04 2.88 3.09 3hpiB1 ASN 234 HB3 0.07 0.00 0.05 -0.04 2.79 2.87 3hpiB1 ASN 234 HD21 0.10 -0.01 0.02 -0.04 7.03 7.10 3hpiB1 ASN 234 HD22 0.14 -0.04 0.03 -0.04 7.74 7.83 3hpiB1 ILE 235 H 0.04 0.32 -0.31 -0.55 8.25 7.75 3hpiB1 ILE 235 HA 0.02 0.06 0.53 -0.75 4.18 4.03 3hpiB1 ILE 235 HB -0.40 0.08 0.05 -0.04 1.89 1.58 3hpiB1 ILE 235 HG12 0.01 -0.04 -0.08 -0.04 1.49 1.34 3hpiB1 ILE 235 HG13 -0.04 0.26 0.01 -0.04 1.21 1.40 3hpiB1 ILE 235 HG23 -0.32 0.01 -0.10 -0.04 0.93 0.48 3hpiB1 ILE 235 HD13 -0.29 -0.03 -0.18 -0.04 0.88 0.33 3hpiB1 ASP 236 H 0.09 0.55 -0.02 -0.55 8.40 8.47 3hpiB1 ASP 236 HA 0.18 0.04 0.41 -0.75 4.63 4.51 3hpiB1 ASP 236 HB2 0.11 0.14 0.18 -0.04 2.71 3.09 3hpiB1 ASP 236 HB3 0.10 -0.04 0.04 -0.04 2.70 2.76 3hpiB1 THR 237 H 0.06 0.29 -0.28 -0.55 8.28 7.81 3hpiB1 THR 237 HA 0.04 0.02 0.38 -0.75 4.39 4.07 3hpiB1 THR 237 HB 0.04 0.17 0.16 -0.04 4.32 4.65 3hpiB1 THR 237 HG23 0.03 -0.02 -0.09 -0.04 1.22 1.10 3hpiB1 SER 238 H 0.04 0.30 -0.14 -0.55 8.46 8.11 3hpiB1 SER 238 HA 0.02 0.00 0.40 -0.75 4.49 4.16 3hpiB1 SER 238 HB2 0.00 0.31 0.26 -0.04 3.95 4.48 3hpiB1 SER 238 HB3 0.03 -0.03 0.24 -0.04 3.93 4.13 3hpiB1 LYS 239 H 0.05 0.31 -0.63 -0.55 8.42 7.60 3hpiB1 LYS 239 HA 0.05 0.06 0.26 -0.75 4.32 3.93 3hpiB1 LYS 239 HB2 0.01 0.29 0.20 -0.04 1.87 2.32 3hpiB1 LYS 239 HB3 0.01 -0.14 0.18 -0.04 1.79 1.80 3hpiB1 LYS 239 HG2 0.03 0.07 -0.01 -0.04 1.46 1.50 3hpiB1 LYS 239 HG3 0.02 0.16 -0.22 -0.04 1.46 1.37 3hpiB1 LYS 239 HD2 0.01 -0.05 0.01 -0.04 1.69 1.61 3hpiB1 LYS 239 HD3 0.01 -0.03 0.01 -0.04 1.68 1.62 3hpiB1 LYS 239 HE2 0.00 -0.08 0.02 -0.04 2.99 2.90 3hpiB1 LYS 239 HE3 0.01 -0.01 0.06 -0.04 2.99 3.00 3hpiB1 VAL 240 H 0.03 0.09 -0.37 -0.55 8.24 7.44 3hpiB1 VAL 240 HA -0.03 0.04 0.41 -0.75 4.13 3.80 3hpiB1 VAL 240 HB -0.00 -0.04 0.02 -0.04 2.12 2.05 3hpiB1 VAL 240 HG13 -0.21 -0.03 -0.34 -0.04 0.97 0.34 3hpiB1 VAL 240 HG23 -0.16 0.07 -0.03 -0.04 0.95 0.79 3hpiB1 ASN 241 H -0.02 0.12 0.16 -0.55 8.53 8.25 3hpiB1 ASN 241 HA -0.03 0.09 0.55 -0.75 4.76 4.62 3hpiB1 ASN 241 HB2 -0.04 0.08 0.14 -0.04 2.88 3.02 3hpiB1 ASN 241 HB3 -0.04 -0.11 0.23 -0.04 2.79 2.82 3hpiB1 ASN 241 HD21 -0.06 0.02 -0.05 -0.04 7.03 6.89 3hpiB1 ASN 241 HD22 -0.04 -0.02 -0.04 -0.04 7.74 7.59 3hpiB1 TYR 242 H -0.11 0.24 0.20 -0.55 8.29 8.08 3hpiB1 TYR 242 HA -0.18 0.19 1.26 -0.75 4.56 5.08 3hpiB1 TYR 242 HB2 0.09 0.01 -0.03 -0.04 3.06 3.09 3hpiB1 TYR 242 HB3 0.14 -0.01 -0.29 -0.04 2.98 2.78 3hpiB1 TYR 242 HD2 -0.09 0.28 -0.17 -0.04 7.15 7.13 3hpiB1 TYR 242 HE2 -0.30 -0.02 -0.14 -0.04 6.85 6.35 3hpiB1 GLY 243 H -0.51 0.61 0.41 -0.55 8.43 8.40 3hpiB1 GLY 243 HA2 -0.41 0.15 0.94 -0.51 4.01 4.17 3hpiB1 GLY 243 HA3 -0.83 0.07 0.31 -0.51 4.01 3.05 3hpiB1 VAL 244 H -0.11 0.21 0.14 -0.55 8.24 7.93 3hpiB1 VAL 244 HA 0.10 0.28 1.01 -0.75 4.13 4.76 3hpiB1 VAL 244 HB -0.15 -0.08 0.17 -0.04 2.12 2.02 3hpiB1 VAL 244 HG13 0.20 0.01 -0.14 -0.04 0.97 0.99 3hpiB1 VAL 244 HG23 -0.34 -0.01 -0.18 -0.04 0.95 0.38 3hpiB1 THR 245 H 0.13 0.75 0.26 -0.55 8.28 8.87 3hpiB1 THR 245 HA 0.05 0.14 0.90 -0.75 4.39 4.72 3hpiB1 THR 245 HB 0.12 -0.02 -0.18 -0.04 4.32 4.19 3hpiB1 THR 245 HG23 -0.10 0.09 -0.14 -0.04 1.22 1.03 3hpiB1 VAL 246 H -0.02 0.10 0.14 -0.55 8.24 7.91 3hpiB1 VAL 246 HA 0.01 0.06 0.55 -0.75 4.13 4.00 3hpiB1 VAL 246 HB -0.03 -0.00 0.04 -0.04 2.12 2.08 3hpiB1 VAL 246 HG13 -0.00 0.10 0.01 -0.04 0.97 1.03 3hpiB1 VAL 246 HG23 0.00 -0.01 0.02 -0.04 0.95 0.92 3hpiB1 LEU 247 H -0.00 0.12 0.18 -0.55 8.37 8.12 3hpiB1 LEU 247 HA -0.13 0.06 0.44 -0.75 4.35 3.97 3hpiB1 LEU 247 HB2 0.05 0.03 0.07 -0.04 1.64 1.75 3hpiB1 LEU 247 HB3 0.05 0.01 -0.02 -0.04 1.64 1.64 3hpiB1 LEU 247 HG 0.01 -0.01 0.03 -0.04 1.64 1.63 3hpiB1 LEU 247 HD13 0.05 0.01 -0.15 -0.04 0.93 0.80 3hpiB1 LEU 247 HD23 -0.04 -0.01 -0.31 -0.04 0.89 0.49 3hpiB1 PRO 248 HA -0.14 0.21 0.22 -0.51 4.44 4.21 3hpiB1 PRO 248 HB2 -0.42 -0.20 -0.48 -0.04 2.28 1.15 3hpiB1 PRO 248 HB3 -0.36 0.16 -0.48 -0.04 2.02 1.30 3hpiB1 PRO 248 HG2 -2.10 -0.05 -0.14 -0.04 2.03 -0.30 3hpiB1 PRO 248 HG3 -1.13 0.04 -0.15 -0.04 2.03 0.75 3hpiB1 PRO 248 HD2 -0.48 -0.01 0.11 -0.04 3.68 3.26 3hpiB1 PRO 248 HD3 -0.40 0.23 0.07 -0.04 3.65 3.51 3hpiB1 THR 249 H -0.00 0.56 0.40 -0.55 8.28 8.69 3hpiB1 THR 249 HA 0.15 0.26 0.74 -0.75 4.39 4.78 3hpiB1 THR 249 HB 0.03 0.06 -0.36 -0.04 4.32 4.01 3hpiB1 THR 249 HG23 0.00 0.04 -0.10 -0.04 1.22 1.13 3hpiB1 PHE 250 H 0.16 0.88 0.15 -0.55 8.34 8.97 3hpiB1 PHE 250 HA -0.06 -0.04 0.86 -0.75 4.62 4.63 3hpiB1 PHE 250 HB2 -0.21 0.03 -0.09 -0.04 3.15 2.84 3hpiB1 PHE 250 HB3 -0.14 0.09 0.05 -0.04 3.06 3.02 3hpiB1 PHE 250 HD2 -0.37 -0.05 -0.01 -0.04 7.28 6.81 3hpiB1 PHE 250 HE2 -0.39 -0.03 -0.13 -0.04 7.38 6.79 3hpiB1 PHE 250 HZ -0.07 0.06 -0.11 -0.04 7.32 7.16 3hpiB1 LYS 251 H -0.41 0.11 0.10 -0.55 8.42 7.66 3hpiB1 LYS 251 HA -0.32 0.03 0.32 -0.75 4.32 3.59 3hpiB1 LYS 251 HB2 -0.52 0.20 -0.09 -0.04 1.87 1.42 3hpiB1 LYS 251 HB3 -0.30 0.03 0.24 -0.04 1.79 1.73 3hpiB1 LYS 251 HG2 -0.47 0.00 0.05 -0.04 1.46 1.00 3hpiB1 LYS 251 HG3 -1.54 -0.07 -0.08 -0.04 1.46 -0.26 3hpiB1 LYS 251 HD2 -0.41 -0.01 -0.03 -0.04 1.69 1.21 3hpiB1 LYS 251 HD3 -0.43 0.04 -0.04 -0.04 1.68 1.21 3hpiB1 LYS 251 HE2 -0.19 0.03 0.04 -0.04 2.99 2.83 3hpiB1 LYS 251 HE3 -0.17 -0.01 0.02 -0.04 2.99 2.78 3hpiB1 GLY 252 H -0.09 -0.03 -0.38 -0.55 8.43 7.37 3hpiB1 GLY 252 HA2 -0.04 -0.03 0.21 -0.51 4.01 3.64 3hpiB1 GLY 252 HA3 -0.06 0.11 0.38 -0.51 4.01 3.93 3hpiB1 GLN 253 H -0.06 0.43 -0.67 -0.55 8.47 7.62 3hpiB1 GLN 253 HA -0.01 0.14 0.68 -0.75 4.36 4.42 3hpiB1 GLN 253 HB2 -0.01 -0.02 -0.05 -0.04 2.15 2.03 3hpiB1 GLN 253 HB3 -0.01 0.15 0.12 -0.04 2.02 2.23 3hpiB1 GLN 253 HG2 -0.07 0.06 -0.03 -0.04 2.40 2.32 3hpiB1 GLN 253 HG3 -0.04 -0.04 0.05 -0.04 2.39 2.31 3hpiB1 GLN 253 HE21 -0.03 -0.06 -0.01 -0.04 6.97 6.83 3hpiB1 GLN 253 HE22 -0.05 0.03 0.01 -0.04 7.69 7.63 3hpiB1 PRO 254 HA 0.04 0.02 0.47 -0.51 4.44 4.46 3hpiB1 PRO 254 HB2 0.02 0.19 -0.00 -0.04 2.28 2.44 3hpiB1 PRO 254 HB3 0.01 -0.04 0.10 -0.04 2.02 2.05 3hpiB1 PRO 254 HG2 0.01 0.10 0.07 -0.04 2.03 2.17 3hpiB1 PRO 254 HG3 0.01 0.01 0.10 -0.04 2.03 2.11 3hpiB1 PRO 254 HD2 -0.00 0.08 0.25 -0.04 3.68 3.97 3hpiB1 PRO 254 HD3 -0.00 0.11 0.22 -0.04 3.65 3.94 3hpiB1 SER 255 H 0.08 0.22 0.11 -0.55 8.46 8.33 3hpiB1 SER 255 HA 0.03 0.06 0.49 -0.75 4.49 4.31 3hpiB1 SER 255 HB2 0.12 -0.03 0.03 -0.04 3.95 4.03 3hpiB1 SER 255 HB3 0.11 -0.16 -0.21 -0.04 3.93 3.63 3hpiB1 LYS 256 H -0.09 0.22 0.10 -0.55 8.42 8.11 3hpiB1 LYS 256 HA 0.02 0.38 0.70 -0.75 4.32 4.66 3hpiB1 LYS 256 HB2 -0.13 -0.13 0.10 -0.04 1.87 1.67 3hpiB1 LYS 256 HB3 -0.01 -0.09 0.06 -0.04 1.79 1.70 3hpiB1 LYS 256 HG2 0.00 0.28 -0.03 -0.04 1.46 1.67 3hpiB1 LYS 256 HG3 -0.04 0.13 -0.07 -0.04 1.46 1.44 3hpiB1 LYS 256 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 3hpiB1 LYS 256 HD3 -0.04 0.02 -0.03 -0.04 1.68 1.59 3hpiB1 LYS 256 HE2 0.03 -0.12 -0.02 -0.04 2.99 2.83 3hpiB1 LYS 256 HE3 0.03 0.14 -0.03 -0.04 2.99 3.08 3hpiB1 PRO 257 HA 0.08 -0.07 0.46 -0.51 4.44 4.41 3hpiB1 PRO 257 HB2 0.10 -0.12 -0.08 -0.04 2.28 2.14 3hpiB1 PRO 257 HB3 0.05 0.00 0.00 -0.04 2.02 2.04 3hpiB1 PRO 257 HG2 0.10 -0.01 -0.04 -0.04 2.03 2.05 3hpiB1 PRO 257 HG3 0.07 -0.02 -0.06 -0.04 2.03 1.97 3hpiB1 PRO 257 HD2 0.05 0.18 -0.02 -0.04 3.68 3.85 3hpiB1 PRO 257 HD3 0.05 0.28 -0.05 -0.04 3.65 3.88 3hpiB1 PHE 258 H 0.33 0.07 0.18 -0.55 8.34 8.36 3hpiB1 PHE 258 HA 0.27 0.25 0.58 -0.75 4.62 4.97 3hpiB1 PHE 258 HB2 0.43 -0.06 0.19 -0.04 3.15 3.68 3hpiB1 PHE 258 HB3 0.51 -0.07 -0.01 -0.04 3.06 3.45 3hpiB1 PHE 258 HD2 0.30 0.14 0.03 -0.04 7.28 7.70 3hpiB1 PHE 258 HE2 -0.42 -0.00 -0.05 -0.04 7.38 6.86 3hpiB1 PHE 258 HZ -0.16 -0.16 0.03 -0.04 7.32 6.99 3hpiB1 VAL 259 H 0.38 0.55 0.21 -0.55 8.24 8.82 3hpiB1 VAL 259 HA 0.26 0.21 0.73 -0.75 4.13 4.57 3hpiB1 VAL 259 HB 0.15 -0.14 0.00 -0.04 2.12 2.10 3hpiB1 VAL 259 HG13 0.08 -0.01 -0.15 -0.04 0.97 0.85 3hpiB1 VAL 259 HG23 0.15 0.05 -0.15 -0.04 0.95 0.96 3hpiB1 GLY 260 H 0.01 0.71 0.43 -0.55 8.43 9.04 3hpiB1 GLY 260 HA2 0.16 0.11 0.98 -0.51 4.01 4.76 3hpiB1 GLY 260 HA3 -0.26 -0.06 0.34 -0.51 4.01 3.52 3hpiB1 VAL 261 H 0.26 0.04 0.19 -0.55 8.24 8.18 3hpiB1 VAL 261 HA -0.29 0.43 1.18 -0.75 4.13 4.70 3hpiB1 VAL 261 HB -0.39 -0.07 0.16 -0.04 2.12 1.79 3hpiB1 VAL 261 HG13 -0.28 0.04 -0.09 -0.04 0.97 0.60 3hpiB1 VAL 261 HG23 -0.41 0.02 -0.12 -0.04 0.95 0.41 3hpiB1 LEU 262 H -0.22 0.49 0.17 -0.55 8.37 8.27 3hpiB1 LEU 262 HA -0.02 -0.05 0.28 -0.75 4.35 3.81 3hpiB1 LEU 262 HB2 0.01 0.01 0.02 -0.04 1.64 1.64 3hpiB1 LEU 262 HB3 -0.04 -0.10 0.16 -0.04 1.64 1.62 3hpiB1 LEU 262 HG 0.14 0.04 -0.29 -0.04 1.64 1.49 3hpiB1 LEU 262 HD13 0.18 -0.01 -0.17 -0.04 0.93 0.88 3hpiB1 LEU 262 HD23 -0.22 0.00 -0.11 -0.04 0.89 0.52 3hpiB1 SER 263 H -0.06 0.49 0.28 -0.55 8.46 8.63 3hpiB1 SER 263 HA -0.17 0.21 1.01 -0.75 4.49 4.78 3hpiB1 SER 263 HB2 -1.03 0.02 -0.06 -0.04 3.95 2.84 3hpiB1 SER 263 HB3 -0.48 0.02 -0.17 -0.04 3.93 3.26 3hpiB1 ALA 264 H -0.16 0.63 0.24 -0.55 8.40 8.56 3hpiB1 ALA 264 HA -0.48 0.30 1.08 -0.75 4.34 4.49 3hpiB1 ALA 264 HB3 -0.68 -0.02 0.01 -0.04 1.41 0.68 3hpiB1 GLY 265 H 0.13 0.68 0.34 -0.55 8.43 9.03 3hpiB1 GLY 265 HA2 0.21 0.17 1.03 -0.51 4.01 4.92 3hpiB1 GLY 265 HA3 0.31 0.07 0.34 -0.51 4.01 4.22 3hpiB1 ILE 266 H 0.11 0.25 0.17 -0.55 8.25 8.23 3hpiB1 ILE 266 HA 0.01 0.21 0.91 -0.75 4.18 4.55 3hpiB1 ILE 266 HB 0.08 0.03 0.08 -0.04 1.89 2.04 3hpiB1 ILE 266 HG12 0.04 -0.02 -0.13 -0.04 1.49 1.34 3hpiB1 ILE 266 HG13 0.13 -0.04 -0.09 -0.04 1.21 1.16 3hpiB1 ILE 266 HG23 0.02 0.05 -0.04 -0.04 0.93 0.92 3hpiB1 ILE 266 HD13 0.11 0.00 -0.11 -0.04 0.88 0.85 3hpiB1 ASN 267 H 0.00 0.80 0.33 -0.55 8.53 9.11 3hpiB1 ASN 267 HA 0.13 0.18 0.53 -0.75 4.76 4.84 3hpiB1 ASN 267 HB2 0.02 0.21 0.10 -0.04 2.88 3.17 3hpiB1 ASN 267 HB3 -0.03 -0.16 0.17 -0.04 2.79 2.73 3hpiB1 ASN 267 HD21 -0.22 0.19 -0.18 -0.04 7.03 6.79 3hpiB1 ASN 267 HD22 -0.15 0.21 -0.26 -0.04 7.74 7.50 3hpiB1 ALA 268 H 0.03 0.80 0.27 -0.55 8.40 8.96 3hpiB1 ALA 268 HA 0.02 -0.01 0.36 -0.75 4.34 3.95 3hpiB1 ALA 268 HB3 0.01 0.00 -0.28 -0.04 1.41 1.10 3hpiB1 ALA 269 H -0.04 0.03 -0.44 -0.55 8.40 7.40 3hpiB1 ALA 269 HA -0.04 0.18 0.72 -0.75 4.34 4.45 3hpiB1 ALA 269 HB3 -0.08 0.04 -0.02 -0.04 1.41 1.31 3hpiB1 SER 270 H -0.03 0.41 -0.34 -0.55 8.46 7.95 3hpiB1 SER 270 HA -0.05 0.17 0.45 -0.75 4.49 4.31 3hpiB1 SER 270 HB2 -0.05 0.05 0.16 -0.04 3.95 4.07 3hpiB1 SER 270 HB3 -0.02 0.19 0.15 -0.04 3.93 4.21 3hpiB1 PRO 271 HA -0.01 0.16 0.61 -0.51 4.44 4.69 3hpiB1 PRO 271 HB2 -0.01 -0.02 0.21 -0.04 2.28 2.41 3hpiB1 PRO 271 HB3 -0.02 0.11 0.08 -0.04 2.02 2.15 3hpiB1 PRO 271 HG2 -0.02 0.04 -0.25 -0.04 2.03 1.76 3hpiB1 PRO 271 HG3 -0.03 -0.01 -0.11 -0.04 2.03 1.85 3hpiB1 PRO 271 HD2 -0.04 0.02 0.12 -0.04 3.68 3.73 3hpiB1 PRO 271 HD3 -0.04 0.38 0.17 -0.04 3.65 4.12 3hpiB1 ASN 272 H -0.01 0.09 -0.62 -0.55 8.53 7.44 3hpiB1 ASN 272 HA 0.01 0.23 0.80 -0.75 4.76 5.04 3hpiB1 ASN 272 HB2 -0.02 -0.02 0.03 -0.04 2.88 2.83 3hpiB1 ASN 272 HB3 0.00 -0.13 0.10 -0.04 2.79 2.72 3hpiB1 ASN 272 HD21 -0.02 0.67 0.18 -0.04 7.03 7.82 3hpiB1 ASN 272 HD22 -0.03 -0.20 0.04 -0.04 7.74 7.51 3hpiB1 LYS 273 H 0.01 0.34 -0.12 -0.55 8.42 8.09 3hpiB1 LYS 273 HA 0.02 0.07 0.34 -0.75 4.32 3.99 3hpiB1 LYS 273 HB2 0.02 -0.01 0.05 -0.04 1.87 1.88 3hpiB1 LYS 273 HB3 0.03 0.02 -0.00 -0.04 1.79 1.79 3hpiB1 LYS 273 HG2 0.01 0.01 0.02 -0.04 1.46 1.47 3hpiB1 LYS 273 HG3 0.01 0.21 0.07 -0.04 1.46 1.71 3hpiB1 LYS 273 HD2 0.01 -0.05 0.01 -0.04 1.69 1.62 3hpiB1 LYS 273 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 3hpiB1 LYS 273 HE2 0.01 -0.04 0.04 -0.04 2.99 2.96 3hpiB1 LYS 273 HE3 0.01 0.06 0.02 -0.04 2.99 3.05 3hpiB1 GLU 274 H 0.02 0.15 -0.24 -0.55 8.60 7.98 3hpiB1 GLU 274 HA 0.03 0.10 0.42 -0.75 4.29 4.09 3hpiB1 GLU 274 HB2 0.03 0.05 0.05 -0.04 2.09 2.17 3hpiB1 GLU 274 HB3 0.03 0.01 0.03 -0.04 1.99 2.03 3hpiB1 GLU 274 HG2 0.03 0.04 -0.03 -0.04 2.34 2.35 3hpiB1 GLU 274 HG3 0.05 0.01 -0.17 -0.04 2.34 2.19 3hpiB1 LEU 275 H 0.04 0.15 -0.19 -0.55 8.37 7.83 3hpiB1 LEU 275 HA 0.15 0.06 0.40 -0.75 4.35 4.20 3hpiB1 LEU 275 HB2 0.06 0.10 0.02 -0.04 1.64 1.78 3hpiB1 LEU 275 HB3 0.19 -0.01 -0.08 -0.04 1.64 1.69 3hpiB1 LEU 275 HG 0.06 -0.06 0.01 -0.04 1.64 1.61 3hpiB1 LEU 275 HD13 0.06 0.03 -0.10 -0.04 0.93 0.88 3hpiB1 LEU 275 HD23 0.12 0.00 -0.04 -0.04 0.89 0.93 3hpiB1 ALA 276 H 0.02 0.63 -0.24 -0.55 8.40 8.26 3hpiB1 ALA 276 HA -0.04 -0.02 0.30 -0.75 4.34 3.82 3hpiB1 ALA 276 HB3 -0.00 0.04 -0.00 -0.04 1.41 1.40 3hpiB1 LYS 277 H 0.02 0.55 -0.21 -0.55 8.42 8.23 3hpiB1 LYS 277 HA -0.09 -0.01 0.43 -0.75 4.32 3.90 3hpiB1 LYS 277 HB2 0.07 0.03 0.09 -0.04 1.87 2.01 3hpiB1 LYS 277 HB3 0.03 0.14 0.16 -0.04 1.79 2.08 3hpiB1 LYS 277 HG2 -0.02 -0.01 -0.29 -0.04 1.46 1.09 3hpiB1 LYS 277 HG3 0.04 -0.08 -0.01 -0.04 1.46 1.37 3hpiB1 LYS 277 HD2 0.06 -0.03 -0.04 -0.04 1.69 1.64 3hpiB1 LYS 277 HD3 0.03 0.03 -0.03 -0.04 1.68 1.66 3hpiB1 LYS 277 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.84 3hpiB1 LYS 277 HE3 0.01 -0.08 -0.14 -0.04 2.99 2.73 3hpiB1 GLU 278 H 0.04 0.54 -0.17 -0.55 8.60 8.47 3hpiB1 GLU 278 HA 0.06 -0.02 0.35 -0.75 4.29 3.93 3hpiB1 GLU 278 HB2 0.16 0.09 0.19 -0.04 2.09 2.49 3hpiB1 GLU 278 HB3 0.29 -0.01 -0.10 -0.04 1.99 2.13 3hpiB1 GLU 278 HG2 0.09 -0.01 0.00 -0.04 2.34 2.38 3hpiB1 GLU 278 HG3 0.14 -0.00 -0.03 -0.04 2.34 2.40 3hpiB1 PHE 279 H -0.01 0.73 -0.17 -0.55 8.34 8.34 3hpiB1 PHE 279 HA -0.52 0.02 0.36 -0.75 4.62 3.73 3hpiB1 PHE 279 HB2 -1.16 0.03 0.01 -0.04 3.15 1.99 3hpiB1 PHE 279 HB3 -0.36 0.10 0.10 -0.04 3.06 2.86 3hpiB1 PHE 279 HD2 -0.68 0.05 -0.14 -0.04 7.28 6.47 3hpiB1 PHE 279 HE2 0.01 0.00 -0.27 -0.04 7.38 7.09 3hpiB1 PHE 279 HZ -0.03 0.03 -0.16 -0.04 7.32 7.11 3hpiB1 LEU 280 H -0.03 0.63 -0.13 -0.55 8.37 8.30 3hpiB1 LEU 280 HA -0.21 -0.08 0.35 -0.75 4.35 3.66 3hpiB1 LEU 280 HB2 -0.53 0.08 0.15 -0.04 1.64 1.29 3hpiB1 LEU 280 HB3 -0.55 -0.04 -0.02 -0.04 1.64 0.99 3hpiB1 LEU 280 HG 0.06 0.19 0.06 -0.04 1.64 1.91 3hpiB1 LEU 280 HD13 -0.17 -0.01 -0.13 -0.04 0.93 0.58 3hpiB1 LEU 280 HD23 0.11 -0.04 -0.08 -0.04 0.89 0.84 3hpiB1 GLU 281 H -0.27 0.70 -0.02 -0.55 8.60 8.47 3hpiB1 GLU 281 HA -0.10 0.06 0.50 -0.75 4.29 4.00 3hpiB1 GLU 281 HB2 -0.22 0.15 0.09 -0.04 2.09 2.07 3hpiB1 GLU 281 HB3 -0.32 -0.04 -0.03 -0.04 1.99 1.56 3hpiB1 GLU 281 HG2 -1.73 -0.01 0.01 -0.04 2.34 0.57 3hpiB1 GLU 281 HG3 -0.61 -0.00 0.03 -0.04 2.34 1.71 3hpiB1 ASN 282 H 0.02 0.54 -0.12 -0.55 8.53 8.42 3hpiB1 ASN 282 HA 0.02 0.21 0.93 -0.75 4.76 5.16 3hpiB1 ASN 282 HB2 0.22 0.14 0.04 -0.04 2.88 3.24 3hpiB1 ASN 282 HB3 -0.00 -0.04 0.10 -0.04 2.79 2.80 3hpiB1 ASN 282 HD21 0.06 -0.06 -0.10 -0.04 7.03 6.90 3hpiB1 ASN 282 HD22 0.05 0.06 -0.06 -0.04 7.74 7.75 3hpiB1 TYR 283 H -0.03 0.28 -0.19 -0.55 8.29 7.80 3hpiB1 TYR 283 HA -0.09 0.16 0.91 -0.75 4.56 4.79 3hpiB1 TYR 283 HB2 -0.52 0.16 0.19 -0.04 3.06 2.84 3hpiB1 TYR 283 HB3 -0.29 -0.05 -0.03 -0.04 2.98 2.57 3hpiB1 TYR 283 HD2 0.11 0.01 -0.22 -0.04 7.15 7.01 3hpiB1 TYR 283 HE2 0.18 0.02 -0.15 -0.04 6.85 6.85 3hpiB1 LEU 284 H -0.45 0.57 0.17 -0.55 8.37 8.12 3hpiB1 LEU 284 HA -0.19 -0.00 0.44 -0.75 4.35 3.85 3hpiB1 LEU 284 HB2 -0.53 -0.02 -0.01 -0.04 1.64 1.05 3hpiB1 LEU 284 HB3 -0.22 0.10 0.18 -0.04 1.64 1.66 3hpiB1 LEU 284 HG 0.01 0.01 -0.34 -0.04 1.64 1.28 3hpiB1 LEU 284 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.76 3hpiB1 LEU 284 HD23 0.39 -0.01 -0.11 -0.04 0.89 1.12 3hpiB1 LEU 285 H -0.08 0.72 0.08 -0.55 8.37 8.55 3hpiB1 LEU 285 HA -0.02 0.02 0.55 -0.75 4.35 4.15 3hpiB1 LEU 285 HB2 0.17 0.22 0.23 -0.04 1.64 2.21 3hpiB1 LEU 285 HB3 0.14 -0.05 0.19 -0.04 1.64 1.89 3hpiB1 LEU 285 HG 0.03 -0.07 -0.03 -0.04 1.64 1.52 3hpiB1 LEU 285 HD13 0.24 0.01 -0.08 -0.04 0.93 1.05 3hpiB1 LEU 285 HD23 -0.01 0.01 0.03 -0.04 0.89 0.87 3hpiB1 THR 286 H -0.09 0.63 -0.06 -0.55 8.28 8.20 3hpiB1 THR 286 HA -0.05 0.19 0.67 -0.75 4.39 4.44 3hpiB1 THR 286 HB -0.08 -0.09 0.08 -0.04 4.32 4.19 3hpiB1 THR 286 HG23 -0.07 0.06 -0.51 -0.04 1.22 0.66 3hpiB1 ASP 287 H -0.08 0.22 0.12 -0.55 8.40 8.11 3hpiB1 ASP 287 HA -0.32 0.05 0.40 -0.75 4.63 4.02 3hpiB1 ASP 287 HB2 -0.05 0.01 0.12 -0.04 2.71 2.74 3hpiB1 ASP 287 HB3 -0.04 0.06 0.01 -0.04 2.70 2.69 3hpiB1 GLU 288 H -0.11 0.09 -0.13 -0.55 8.60 7.90 3hpiB1 GLU 288 HA -0.10 0.10 0.41 -0.75 4.29 3.94 3hpiB1 GLU 288 HB2 -0.08 0.04 0.06 -0.04 2.09 2.06 3hpiB1 GLU 288 HB3 -0.05 0.06 -0.03 -0.04 1.99 1.93 3hpiB1 GLU 288 HG2 -0.05 0.08 0.01 -0.04 2.34 2.34 3hpiB1 GLU 288 HG3 -0.04 0.02 0.01 -0.04 2.34 2.29 3hpiB1 GLY 289 H -0.12 0.11 -0.14 -0.55 8.43 7.73 3hpiB1 GLY 289 HA2 -0.06 -0.00 0.41 -0.51 4.01 3.84 3hpiB1 GLY 289 HA3 -0.10 0.33 0.50 -0.51 4.01 4.23 3hpiB1 LEU 290 H -0.21 0.52 -0.02 -0.55 8.37 8.12 3hpiB1 LEU 290 HA -0.08 -0.01 0.48 -0.75 4.35 3.99 3hpiB1 LEU 290 HB2 -0.59 0.08 0.10 -0.04 1.64 1.19 3hpiB1 LEU 290 HB3 -0.06 -0.09 0.04 -0.04 1.64 1.50 3hpiB1 LEU 290 HG -0.11 0.24 0.20 -0.04 1.64 1.93 3hpiB1 LEU 290 HD13 0.04 -0.03 0.01 -0.04 0.93 0.91 3hpiB1 LEU 290 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.77 3hpiB1 GLU 291 H -0.36 0.44 -0.27 -0.55 8.60 7.86 3hpiB1 GLU 291 HA 0.05 -0.01 0.45 -0.75 4.29 4.02 3hpiB1 GLU 291 HB2 -0.16 0.04 0.14 -0.04 2.09 2.07 3hpiB1 GLU 291 HB3 -0.10 0.12 0.16 -0.04 1.99 2.12 3hpiB1 GLU 291 HG2 0.03 -0.00 -0.21 -0.04 2.34 2.11 3hpiB1 GLU 291 HG3 0.12 -0.04 0.03 -0.04 2.34 2.41 3hpiB1 ALA 292 H -0.07 0.48 -0.26 -0.55 8.40 8.01 3hpiB1 ALA 292 HA 0.01 0.04 0.39 -0.75 4.34 4.02 3hpiB1 ALA 292 HB3 -0.00 0.07 0.08 -0.04 1.41 1.51 3hpiB1 VAL 293 H -0.02 0.37 -0.20 -0.55 8.24 7.84 3hpiB1 VAL 293 HA -0.00 -0.05 0.48 -0.75 4.13 3.80 3hpiB1 VAL 293 HB 0.00 0.08 0.13 -0.04 2.12 2.29 3hpiB1 VAL 293 HG13 -0.00 0.01 -0.12 -0.04 0.97 0.81 3hpiB1 VAL 293 HG23 -0.02 0.03 -0.09 -0.04 0.95 0.83 3hpiB1 ASN 294 H 0.05 0.75 0.02 -0.55 8.53 8.80 3hpiB1 ASN 294 HA 0.08 0.03 0.23 -0.75 4.76 4.35 3hpiB1 ASN 294 HB2 0.20 0.08 0.14 -0.04 2.88 3.26 3hpiB1 ASN 294 HB3 0.18 0.09 0.08 -0.04 2.79 3.11 3hpiB1 ASN 294 HD21 0.14 -0.02 -0.03 -0.04 7.03 7.08 3hpiB1 ASN 294 HD22 0.19 0.08 -0.10 -0.04 7.74 7.87 3hpiB1 LYS 295 H 0.06 0.51 -0.43 -0.55 8.42 8.00 3hpiB1 LYS 295 HA 0.08 0.01 0.32 -0.75 4.32 3.97 3hpiB1 LYS 295 HB2 0.05 0.23 0.12 -0.04 1.87 2.24 3hpiB1 LYS 295 HB3 0.03 0.03 -0.02 -0.04 1.79 1.79 3hpiB1 LYS 295 HG2 0.04 -0.01 -0.00 -0.04 1.46 1.45 3hpiB1 LYS 295 HG3 0.06 -0.04 0.04 -0.04 1.46 1.48 3hpiB1 LYS 295 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.64 3hpiB1 LYS 295 HD3 0.04 -0.02 -0.03 -0.04 1.68 1.63 3hpiB1 LYS 295 HE2 0.03 -0.05 -0.04 -0.04 2.99 2.89 3hpiB1 LYS 295 HE3 0.03 0.06 -0.03 -0.04 2.99 3.01 3hpiB1 ASP 296 H 0.03 0.30 -0.48 -0.55 8.40 7.70 3hpiB1 ASP 296 HA -0.00 0.06 0.53 -0.75 4.63 4.46 3hpiB1 ASP 296 HB2 -0.02 0.05 0.18 -0.04 2.71 2.88 3hpiB1 ASP 296 HB3 -0.02 0.06 0.30 -0.04 2.70 3.01 3hpiB1 LYS 297 H 0.04 0.45 0.04 -0.55 8.42 8.39 3hpiB1 LYS 297 HA 0.09 0.19 0.74 -0.75 4.32 4.58 3hpiB1 LYS 297 HB2 0.10 -0.34 0.05 -0.04 1.87 1.65 3hpiB1 LYS 297 HB3 0.19 0.07 0.07 -0.04 1.79 2.07 3hpiB1 LYS 297 HG2 -0.02 -0.17 -0.56 -0.04 1.46 0.67 3hpiB1 LYS 297 HG3 0.04 0.10 -0.38 -0.04 1.46 1.17 3hpiB1 LYS 297 HD2 0.13 0.21 0.17 -0.04 1.69 2.16 3hpiB1 LYS 297 HD3 0.06 0.26 0.19 -0.04 1.68 2.15 3hpiB1 LYS 297 HE2 -0.05 -0.08 -0.06 -0.04 2.99 2.77 3hpiB1 LYS 297 HE3 0.03 0.03 -0.01 -0.04 2.99 3.00 3hpiB1 PRO 298 HA 0.09 0.01 0.44 -0.51 4.44 4.47 3hpiB1 PRO 298 HB2 -0.22 0.06 -0.13 -0.04 2.28 1.94 3hpiB1 PRO 298 HB3 0.19 -0.03 0.04 -0.04 2.02 2.18 3hpiB1 PRO 298 HG2 0.34 -0.04 0.04 -0.04 2.03 2.33 3hpiB1 PRO 298 HG3 0.21 0.14 0.04 -0.04 2.03 2.38 3hpiB1 PRO 298 HD2 0.08 0.04 0.17 -0.04 3.68 3.92 3hpiB1 PRO 298 HD3 0.12 0.25 0.10 -0.04 3.65 4.08 3hpiB1 LEU 299 H 0.06 0.13 0.18 -0.55 8.37 8.20 3hpiB1 LEU 299 HA -0.03 0.08 0.51 -0.75 4.35 4.15 3hpiB1 LEU 299 HB2 0.08 0.06 -0.00 -0.04 1.64 1.73 3hpiB1 LEU 299 HB3 0.03 -0.05 -0.11 -0.04 1.64 1.46 3hpiB1 LEU 299 HG 0.03 0.11 -0.08 -0.04 1.64 1.66 3hpiB1 LEU 299 HD13 0.07 0.00 -0.01 -0.04 0.93 0.95 3hpiB1 LEU 299 HD23 -0.07 -0.02 -0.10 -0.04 0.89 0.66 3hpiB1 GLY 300 H 0.00 0.05 -0.09 -0.55 8.43 7.85 3hpiB1 GLY 300 HA2 -0.01 0.00 0.27 -0.51 4.01 3.77 3hpiB1 GLY 300 HA3 0.03 0.21 0.82 -0.51 4.01 4.56 3hpiB1 ALA 301 H 0.09 0.44 0.26 -0.55 8.40 8.64 3hpiB1 ALA 301 HA 0.06 0.06 0.61 -0.75 4.34 4.31 3hpiB1 ALA 301 HB3 0.08 0.03 0.08 -0.04 1.41 1.56 3hpiB1 VAL 302 H 0.07 0.12 0.16 -0.55 8.24 8.04 3hpiB1 VAL 302 HA 0.05 0.15 0.92 -0.75 4.13 4.50 3hpiB1 VAL 302 HB 0.11 -0.01 0.15 -0.04 2.12 2.33 3hpiB1 VAL 302 HG13 0.20 0.03 -0.07 -0.04 0.97 1.09 3hpiB1 VAL 302 HG23 0.20 0.02 -0.06 -0.04 0.95 1.07 3hpiB1 ALA 303 H -0.03 0.57 0.05 -0.55 8.40 8.45 3hpiB1 ALA 303 HA 0.03 0.06 0.40 -0.75 4.34 4.07 3hpiB1 ALA 303 HB3 -0.27 0.02 -0.15 -0.04 1.41 0.97 3hpiB1 LEU 304 H -0.03 0.06 -0.16 -0.55 8.37 7.70 3hpiB1 LEU 304 HA -0.20 0.32 0.59 -0.75 4.35 4.31 3hpiB1 LEU 304 HB2 -0.06 0.08 0.03 -0.04 1.64 1.66 3hpiB1 LEU 304 HB3 0.04 -0.12 0.07 -0.04 1.64 1.59 3hpiB1 LEU 304 HG -0.05 -0.22 -0.15 -0.04 1.64 1.19 3hpiB1 LEU 304 HD13 -0.14 0.11 -0.02 -0.04 0.93 0.84 3hpiB1 LEU 304 HD23 -0.03 -0.01 -0.31 -0.04 0.89 0.50 3hpiB1 LYS 305 H -0.33 0.72 0.36 -0.55 8.42 8.62 3hpiB1 LYS 305 HA -0.29 0.05 0.31 -0.75 4.32 3.64 3hpiB1 LYS 305 HB2 -0.19 -0.00 0.16 -0.04 1.87 1.79 3hpiB1 LYS 305 HB3 -0.16 -0.02 -0.02 -0.04 1.79 1.55 3hpiB1 LYS 305 HG2 -1.08 -0.07 -0.05 -0.04 1.46 0.22 3hpiB1 LYS 305 HG3 -0.72 0.09 -0.13 -0.04 1.46 0.66 3hpiB1 LYS 305 HD2 -0.18 0.10 0.01 -0.04 1.69 1.58 3hpiB1 LYS 305 HD3 -0.13 -0.09 -0.02 -0.04 1.68 1.40 3hpiB1 LYS 305 HE2 -0.08 -0.15 -0.09 -0.04 2.99 2.63 3hpiB1 LYS 305 HE3 -0.20 0.15 -0.47 -0.04 2.99 2.43 3hpiB1 SER 306 H -0.06 0.19 -0.05 -0.55 8.46 8.00 3hpiB1 SER 306 HA 0.01 0.10 0.35 -0.75 4.49 4.20 3hpiB1 SER 306 HB2 0.02 0.02 0.06 -0.04 3.95 4.01 3hpiB1 SER 306 HB3 -0.01 0.06 0.11 -0.04 3.93 4.04 3hpiB1 TYR 307 H 0.12 0.20 -0.41 -0.55 8.29 7.65 3hpiB1 TYR 307 HA 0.01 0.14 0.73 -0.75 4.56 4.68 3hpiB1 TYR 307 HB2 -0.01 -0.06 -0.01 -0.04 3.06 2.94 3hpiB1 TYR 307 HB3 -0.00 0.07 0.02 -0.04 2.98 3.03 3hpiB1 TYR 307 HD2 0.01 -0.00 0.02 -0.04 7.15 7.14 3hpiB1 TYR 307 HE2 0.02 0.02 -0.05 -0.04 6.85 6.81 3hpiB1 GLU 308 H 0.08 0.57 -0.01 -0.55 8.60 8.69 3hpiB1 GLU 308 HA -0.05 -0.08 0.44 -0.75 4.29 3.85 3hpiB1 GLU 308 HB2 0.19 0.15 0.03 -0.04 2.09 2.42 3hpiB1 GLU 308 HB3 0.22 0.11 0.05 -0.04 1.99 2.33 3hpiB1 GLU 308 HG2 0.26 0.05 -0.04 -0.04 2.34 2.57 3hpiB1 GLU 308 HG3 0.15 0.01 -0.14 -0.04 2.34 2.32 3hpiB1 GLU 309 H 0.03 0.32 -0.46 -0.55 8.60 7.94 3hpiB1 GLU 309 HA 0.03 0.05 0.35 -0.75 4.29 3.97 3hpiB1 GLU 309 HB2 0.03 0.05 0.06 -0.04 2.09 2.19 3hpiB1 GLU 309 HB3 0.02 0.05 0.03 -0.04 1.99 2.05 3hpiB1 GLU 309 HG2 0.01 0.00 -0.04 -0.04 2.34 2.27 3hpiB1 GLU 309 HG3 0.03 -0.01 0.01 -0.04 2.34 2.32 3hpiB1 GLU 310 H -0.06 0.23 -0.21 -0.55 8.60 8.00 3hpiB1 GLU 310 HA -0.03 0.07 0.43 -0.75 4.29 4.00 3hpiB1 GLU 310 HB2 -0.25 0.05 0.17 -0.04 2.09 2.02 3hpiB1 GLU 310 HB3 -0.05 -0.01 0.05 -0.04 1.99 1.94 3hpiB1 GLU 310 HG2 0.01 0.07 0.18 -0.04 2.34 2.56 3hpiB1 GLU 310 HG3 0.08 -0.03 0.10 -0.04 2.34 2.45 3hpiB1 LEU 311 H -0.26 0.39 -0.02 -0.55 8.37 7.93 3hpiB1 LEU 311 HA -0.09 0.04 0.41 -0.75 4.35 3.95 3hpiB1 LEU 311 HB2 -0.21 0.03 0.16 -0.04 1.64 1.58 3hpiB1 LEU 311 HB3 -0.04 -0.00 -0.04 -0.04 1.64 1.51 3hpiB1 LEU 311 HG -0.04 -0.03 0.06 -0.04 1.64 1.58 3hpiB1 LEU 311 HD13 -0.50 0.02 -0.01 -0.04 0.93 0.40 3hpiB1 LEU 311 HD23 -0.13 0.03 0.03 -0.04 0.89 0.78 3hpiB1 ALA 312 H -0.03 0.61 -0.22 -0.55 8.40 8.22 3hpiB1 ALA 312 HA 0.01 -0.04 0.32 -0.75 4.34 3.88 3hpiB1 ALA 312 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 3hpiB1 LYS 313 H -0.02 0.37 -0.59 -0.55 8.42 7.62 3hpiB1 LYS 313 HA -0.01 0.02 0.38 -0.75 4.32 3.95 3hpiB1 LYS 313 HB2 -0.02 0.09 0.07 -0.04 1.87 1.97 3hpiB1 LYS 313 HB3 -0.02 -0.09 0.10 -0.04 1.79 1.75 3hpiB1 LYS 313 HG2 -0.02 0.23 0.15 -0.04 1.46 1.78 3hpiB1 LYS 313 HG3 -0.01 -0.09 0.09 -0.04 1.46 1.40 3hpiB1 LYS 313 HD2 -0.00 -0.05 0.01 -0.04 1.69 1.60 3hpiB1 LYS 313 HD3 -0.01 -0.04 0.04 -0.04 1.68 1.62 3hpiB1 LYS 313 HE2 -0.00 -0.06 -0.07 -0.04 2.99 2.82 3hpiB1 LYS 313 HE3 -0.01 -0.03 -0.35 -0.04 2.99 2.56 3hpiB1 ASP 314 H -0.01 0.59 -0.30 -0.55 8.40 8.13 3hpiB1 ASP 314 HA -0.05 0.15 0.63 -0.75 4.63 4.61 3hpiB1 ASP 314 HB2 0.00 0.07 0.15 -0.04 2.71 2.88 3hpiB1 ASP 314 HB3 0.03 -0.05 0.20 -0.04 2.70 2.83 3hpiB1 PRO 315 HA -0.05 0.09 0.45 -0.51 4.44 4.43 3hpiB1 PRO 315 HB2 -0.10 0.05 0.06 -0.04 2.28 2.25 3hpiB1 PRO 315 HB3 -0.07 0.08 0.17 -0.04 2.02 2.16 3hpiB1 PRO 315 HG2 -0.17 -0.07 0.16 -0.04 2.03 1.91 3hpiB1 PRO 315 HG3 -0.11 0.10 0.14 -0.04 2.03 2.12 3hpiB1 PRO 315 HD2 -0.09 0.05 0.32 -0.04 3.68 3.91 3hpiB1 PRO 315 HD3 -0.07 0.30 0.32 -0.04 3.65 4.16 3hpiB1 ARG 316 H -0.21 0.16 -0.17 -0.55 8.46 7.68 3hpiB1 ARG 316 HA -0.25 0.14 0.41 -0.75 4.34 3.88 3hpiB1 ARG 316 HB2 -0.71 -0.02 0.02 -0.04 1.90 1.15 3hpiB1 ARG 316 HB3 -1.63 0.01 0.00 -0.04 1.80 0.14 3hpiB1 ARG 316 HG2 -0.58 0.03 0.04 -0.04 1.67 1.11 3hpiB1 ARG 316 HG3 -0.41 -0.02 0.08 -0.04 1.67 1.27 3hpiB1 ARG 316 HD2 -1.08 -0.01 -0.03 -0.04 3.22 2.06 3hpiB1 ARG 316 HD3 -0.51 0.08 0.00 -0.04 3.22 2.74 3hpiB1 ILE 317 H 0.01 0.30 -0.33 -0.55 8.25 7.67 3hpiB1 ILE 317 HA 0.37 -0.01 0.48 -0.75 4.18 4.26 3hpiB1 ILE 317 HB 0.08 0.33 0.09 -0.04 1.89 2.35 3hpiB1 ILE 317 HG12 0.36 -0.12 -0.07 -0.04 1.49 1.62 3hpiB1 ILE 317 HG13 0.30 -0.08 -0.01 -0.04 1.21 1.38 3hpiB1 ILE 317 HG23 0.09 -0.03 -0.23 -0.04 0.93 0.72 3hpiB1 ILE 317 HD13 0.11 0.09 -0.03 -0.04 0.88 1.01 3hpiB1 ALA 318 H 0.02 0.44 -0.11 -0.55 8.40 8.21 3hpiB1 ALA 318 HA 0.02 0.01 0.44 -0.75 4.34 4.06 3hpiB1 ALA 318 HB3 -0.00 0.07 0.11 -0.04 1.41 1.55 3hpiB1 ALA 319 H 0.02 0.56 -0.21 -0.55 8.40 8.22 3hpiB1 ALA 319 HA 0.03 -0.00 0.39 -0.75 4.34 4.00 3hpiB1 ALA 319 HB3 0.03 0.03 0.01 -0.04 1.41 1.44 3hpiB1 THR 320 H 0.16 0.31 -0.33 -0.55 8.28 7.88 3hpiB1 THR 320 HA 0.14 0.07 0.33 -0.75 4.39 4.18 3hpiB1 THR 320 HB 0.19 0.13 0.18 -0.04 4.32 4.78 3hpiB1 THR 320 HG23 0.11 0.01 0.01 -0.04 1.22 1.31 3hpiB1 MET 321 H 0.08 0.58 -0.15 -0.55 8.47 8.43 3hpiB1 MET 321 HA 0.04 -0.02 0.37 -0.75 4.52 4.16 3hpiB1 MET 321 HB2 0.02 0.15 0.15 -0.04 2.15 2.43 3hpiB1 MET 321 HB3 -0.01 -0.05 0.01 -0.04 2.03 1.94 3hpiB1 MET 321 HG2 0.04 -0.10 0.00 -0.04 2.63 2.53 3hpiB1 MET 321 HG3 0.06 0.40 0.10 -0.04 2.56 3.08 3hpiB1 MET 321 HE3 -0.04 -0.02 -0.04 -0.04 2.10 1.96 3hpiB1 GLU 322 H 0.03 0.54 -0.20 -0.55 8.60 8.42 3hpiB1 GLU 322 HA 0.01 0.01 0.42 -0.75 4.29 3.98 3hpiB1 GLU 322 HB2 0.01 0.01 0.10 -0.04 2.09 2.16 3hpiB1 GLU 322 HB3 0.02 0.11 0.15 -0.04 1.99 2.23 3hpiB1 GLU 322 HG2 0.01 0.01 -0.23 -0.04 2.34 2.09 3hpiB1 GLU 322 HG3 0.00 -0.03 0.01 -0.04 2.34 2.28 3hpiB1 ASN 323 H 0.05 0.48 -0.20 -0.55 8.53 8.32 3hpiB1 ASN 323 HA 0.04 0.01 0.45 -0.75 4.76 4.51 3hpiB1 ASN 323 HB2 0.07 0.10 0.13 -0.04 2.88 3.14 3hpiB1 ASN 323 HB3 0.06 0.02 0.02 -0.04 2.79 2.86 3hpiB1 ASN 323 HD21 0.04 0.08 -0.18 -0.04 7.03 6.93 3hpiB1 ASN 323 HD22 0.07 0.20 -0.08 -0.04 7.74 7.90 3hpiB1 ALA 324 H 0.06 0.40 -0.35 -0.55 8.40 7.96 3hpiB1 ALA 324 HA 0.10 0.03 0.28 -0.75 4.34 3.99 3hpiB1 ALA 324 HB3 0.06 0.00 -0.01 -0.04 1.41 1.42 3hpiB1 GLN 325 H 0.02 0.39 -0.27 -0.55 8.47 8.06 3hpiB1 GLN 325 HA -0.01 0.01 0.46 -0.75 4.36 4.07 3hpiB1 GLN 325 HB2 -0.00 0.16 0.20 -0.04 2.15 2.46 3hpiB1 GLN 325 HB3 -0.01 -0.08 0.04 -0.04 2.02 1.93 3hpiB1 GLN 325 HG2 -0.03 0.25 0.04 -0.04 2.40 2.62 3hpiB1 GLN 325 HG3 -0.03 -0.09 -0.02 -0.04 2.39 2.21 3hpiB1 GLN 325 HE21 -0.15 -0.06 -0.03 -0.04 6.97 6.69 3hpiB1 GLN 325 HE22 -0.11 -0.02 -0.05 -0.04 7.69 7.47 3hpiB1 LYS 326 H 0.03 0.37 -0.17 -0.55 8.42 8.09 3hpiB1 LYS 326 HA 0.02 -0.00 0.54 -0.75 4.32 4.12 3hpiB1 LYS 326 HB2 0.03 0.13 0.12 -0.04 1.87 2.11 3hpiB1 LYS 326 HB3 0.02 -0.05 0.12 -0.04 1.79 1.84 3hpiB1 LYS 326 HG2 0.01 -0.06 0.02 -0.04 1.46 1.39 3hpiB1 LYS 326 HG3 0.01 0.13 0.06 -0.04 1.46 1.62 3hpiB1 LYS 326 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 3hpiB1 LYS 326 HD3 0.01 -0.04 0.04 -0.04 1.68 1.65 3hpiB1 LYS 326 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.90 3hpiB1 LYS 326 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.90 3hpiB1 GLY 327 H 0.06 0.21 -0.76 -0.55 8.43 7.39 3hpiB1 GLY 327 HA2 0.07 0.05 0.77 -0.51 4.01 4.38 3hpiB1 GLY 327 HA3 0.11 0.21 0.25 -0.51 4.01 4.07 3hpiB1 GLU 328 H 0.24 0.13 0.04 -0.55 8.60 8.47 3hpiB1 GLU 328 HA 0.12 0.23 0.96 -0.75 4.29 4.86 3hpiB1 GLU 328 HB2 0.19 0.05 -0.01 -0.04 2.09 2.28 3hpiB1 GLU 328 HB3 0.13 0.06 -0.07 -0.04 1.99 2.07 3hpiB1 GLU 328 HG2 0.20 0.03 -0.05 -0.04 2.34 2.47 3hpiB1 GLU 328 HG3 0.52 -0.07 -0.07 -0.04 2.34 2.68 3hpiB1 ILE 329 H 0.11 0.14 0.14 -0.55 8.25 8.09 3hpiB1 ILE 329 HA 0.18 0.03 0.60 -0.75 4.18 4.23 3hpiB1 ILE 329 HB 0.08 -0.02 0.10 -0.04 1.89 2.01 3hpiB1 ILE 329 HG12 0.11 0.21 -0.07 -0.04 1.49 1.69 3hpiB1 ILE 329 HG13 -0.00 -0.01 0.02 -0.04 1.21 1.19 3hpiB1 ILE 329 HG23 0.08 0.01 0.01 -0.04 0.93 0.99 3hpiB1 ILE 329 HD13 -0.12 -0.03 -0.04 -0.04 0.88 0.65 3hpiB1 MET 330 H 0.19 0.41 0.31 -0.55 8.47 8.84 3hpiB1 MET 330 HA -0.48 0.04 0.40 -0.75 4.52 3.72 3hpiB1 MET 330 HB2 -0.16 -0.11 0.12 -0.04 2.15 1.96 3hpiB1 MET 330 HB3 -0.38 0.09 0.12 -0.04 2.03 1.82 3hpiB1 MET 330 HG2 -1.39 -0.00 0.05 -0.04 2.63 1.25 3hpiB1 MET 330 HG3 0.02 0.09 -0.06 -0.04 2.56 2.58 3hpiB1 MET 330 HE3 0.10 -0.02 -0.13 -0.04 2.10 2.01 3hpiB1 PRO 331 HA -0.10 0.16 0.59 -0.51 4.44 4.58 3hpiB1 PRO 331 HB2 -0.42 -0.05 0.03 -0.04 2.28 1.80 3hpiB1 PRO 331 HB3 -1.06 0.01 0.12 -0.04 2.02 1.06 3hpiB1 PRO 331 HG2 -0.40 -0.04 0.07 -0.04 2.03 1.62 3hpiB1 PRO 331 HG3 -0.50 0.16 0.03 -0.04 2.03 1.67 3hpiB1 PRO 331 HD2 -0.51 0.02 0.22 -0.04 3.68 3.37 3hpiB1 PRO 331 HD3 -0.41 0.16 0.21 -0.04 3.65 3.57 3hpiB1 ASN 332 H -0.02 0.12 0.19 -0.55 8.53 8.28 3hpiB1 ASN 332 HA -0.14 0.28 1.05 -0.75 4.76 5.19 3hpiB1 ASN 332 HB2 -0.01 -0.09 0.17 -0.04 2.88 2.91 3hpiB1 ASN 332 HB3 0.11 0.12 -0.08 -0.04 2.79 2.90 3hpiB1 ASN 332 HD21 0.30 0.12 -0.20 -0.04 7.03 7.21 3hpiB1 ASN 332 HD22 0.15 0.01 -0.14 -0.04 7.74 7.72 3hpiB1 ILE 333 H -0.14 -0.02 0.04 -0.55 8.25 7.58 3hpiB1 ILE 333 HA 0.01 0.14 0.40 -0.75 4.18 3.97 3hpiB1 ILE 333 HB -0.11 0.05 0.12 -0.04 1.89 1.91 3hpiB1 ILE 333 HG12 -0.37 -0.03 -0.00 -0.04 1.49 1.04 3hpiB1 ILE 333 HG13 -0.35 -0.20 -0.22 -0.04 1.21 0.39 3hpiB1 ILE 333 HG23 0.03 0.01 0.11 -0.04 0.93 1.03 3hpiB1 ILE 333 HD13 -0.93 0.04 -0.06 -0.04 0.88 -0.12 3hpiB1 PRO 334 HA -0.11 0.03 0.40 -0.51 4.44 4.25 3hpiB1 PRO 334 HB2 -0.02 0.03 0.06 -0.04 2.28 2.30 3hpiB1 PRO 334 HB3 -0.03 0.09 0.10 -0.04 2.02 2.14 3hpiB1 PRO 334 HG2 0.08 0.09 0.08 -0.04 2.03 2.24 3hpiB1 PRO 334 HG3 -0.14 0.15 -0.07 -0.04 2.03 1.93 3hpiB1 PRO 334 HD2 0.02 0.10 0.20 -0.04 3.68 3.96 3hpiB1 PRO 334 HD3 0.00 0.14 0.20 -0.04 3.65 3.95 3hpiB1 GLN 335 H -0.14 0.11 -0.28 -0.55 8.47 7.62 3hpiB1 GLN 335 HA 0.03 0.12 0.46 -0.75 4.36 4.22 3hpiB1 GLN 335 HB2 -0.40 -0.01 -0.04 -0.04 2.15 1.67 3hpiB1 GLN 335 HB3 0.13 0.08 0.11 -0.04 2.02 2.30 3hpiB1 GLN 335 HG2 -0.05 0.13 0.03 -0.04 2.40 2.47 3hpiB1 GLN 335 HG3 -0.03 0.02 -0.00 -0.04 2.39 2.34 3hpiB1 GLN 335 HE21 -0.11 -0.01 0.05 -0.04 6.97 6.86 3hpiB1 GLN 335 HE22 -0.09 0.06 0.03 -0.04 7.69 7.65 3hpiB1 MET 336 H -0.05 0.51 -0.41 -0.55 8.47 7.96 3hpiB1 MET 336 HA 0.11 0.00 0.35 -0.75 4.52 4.23 3hpiB1 MET 336 HB2 -0.02 0.24 0.00 -0.04 2.15 2.33 3hpiB1 MET 336 HB3 0.05 -0.10 -0.07 -0.04 2.03 1.86 3hpiB1 MET 336 HG2 -0.16 -0.07 -0.11 -0.04 2.63 2.25 3hpiB1 MET 336 HG3 -0.16 0.29 -0.12 -0.04 2.56 2.54 3hpiB1 MET 336 HE3 -0.49 -0.00 0.02 -0.04 2.10 1.58 3hpiB1 SER 337 H 0.08 0.37 -0.22 -0.55 8.46 8.14 3hpiB1 SER 337 HA 0.26 -0.01 0.37 -0.75 4.49 4.36 3hpiB1 SER 337 HB2 0.10 -0.01 0.04 -0.04 3.95 4.04 3hpiB1 SER 337 HB3 0.08 0.04 0.10 -0.04 3.93 4.11 3hpiB1 ALA 338 H 0.13 0.24 -0.25 -0.55 8.40 7.98 3hpiB1 ALA 338 HA 0.19 0.05 0.45 -0.75 4.34 4.27 3hpiB1 ALA 338 HB3 0.14 0.07 0.08 -0.04 1.41 1.66 3hpiB1 PHE 339 H 0.23 0.46 -0.11 -0.55 8.34 8.37 3hpiB1 PHE 339 HA -0.12 0.05 0.38 -0.75 4.62 4.17 3hpiB1 PHE 339 HB2 -0.23 0.05 0.05 -0.04 3.15 2.98 3hpiB1 PHE 339 HB3 -0.30 0.09 0.20 -0.04 3.06 3.00 3hpiB1 PHE 339 HD2 -1.04 0.04 -0.01 -0.04 7.28 6.23 3hpiB1 PHE 339 HE2 -1.44 0.01 -0.11 -0.04 7.38 5.80 3hpiB1 PHE 339 HZ -2.82 0.01 -0.13 -0.04 7.32 4.35 3hpiB1 TRP 340 H 0.08 0.72 -0.06 -0.55 7.97 8.16 3hpiB1 TRP 340 HA -0.47 -0.03 0.37 -0.75 4.62 3.73 3hpiB1 TRP 340 HB2 0.03 0.13 0.14 -0.04 3.23 3.49 3hpiB1 TRP 340 HB3 -0.00 -0.07 -0.02 -0.04 3.23 3.09 3hpiB1 TRP 340 HD1 0.06 0.02 -0.16 -0.04 7.22 7.10 3hpiB1 TRP 340 HE1 -0.00 -0.02 -0.06 -0.04 10.20 10.08 3hpiB1 TRP 340 HE3 -0.25 -0.03 -0.00 -0.04 7.59 7.26 3hpiB1 TRP 340 HZ2 0.17 0.03 -0.03 -0.04 7.44 7.57 3hpiB1 TRP 340 HZ3 0.01 0.04 -0.27 -0.04 7.13 6.86 3hpiB1 TRP 340 HH2 0.40 0.06 -0.06 -0.04 7.19 7.55 3hpiB1 TYR 341 H 0.29 0.59 -0.15 -0.55 8.29 8.47 3hpiB1 TYR 341 HA 0.07 -0.05 0.42 -0.75 4.56 4.25 3hpiB1 TYR 341 HB2 0.07 -0.02 0.13 -0.04 3.06 3.21 3hpiB1 TYR 341 HB3 0.06 0.12 0.17 -0.04 2.98 3.29 3hpiB1 TYR 341 HD2 0.03 0.01 -0.02 -0.04 7.15 7.14 3hpiB1 TYR 341 HE2 0.02 0.00 -0.02 -0.04 6.85 6.81 3hpiB1 ALA 342 H 0.00 0.67 -0.22 -0.55 8.40 8.30 3hpiB1 ALA 342 HA -0.26 0.01 0.45 -0.75 4.34 3.79 3hpiB1 ALA 342 HB3 -0.04 0.01 0.12 -0.04 1.41 1.45 3hpiB1 VAL 343 H -0.27 0.66 0.02 -0.55 8.24 8.10 3hpiB1 VAL 343 HA -0.07 0.01 0.47 -0.75 4.13 3.79 3hpiB1 VAL 343 HB -0.30 0.05 0.10 -0.04 2.12 1.93 3hpiB1 VAL 343 HG13 0.17 -0.02 -0.09 -0.04 0.97 0.99 3hpiB1 VAL 343 HG23 -0.53 0.04 0.01 -0.04 0.95 0.43 3hpiB1 ARG 344 H -0.03 0.69 -0.10 -0.55 8.46 8.47 3hpiB1 ARG 344 HA 0.06 -0.03 0.42 -0.75 4.34 4.03 3hpiB1 ARG 344 HB2 0.07 -0.07 0.17 -0.04 1.90 2.03 3hpiB1 ARG 344 HB3 -0.03 0.12 0.20 -0.04 1.80 2.05 3hpiB1 ARG 344 HG2 0.00 0.01 -0.15 -0.04 1.67 1.48 3hpiB1 ARG 344 HG3 0.04 0.10 0.12 -0.04 1.67 1.89 3hpiB1 ARG 344 HD2 0.05 -0.02 0.03 -0.04 3.22 3.24 3hpiB1 ARG 344 HD3 0.05 -0.09 0.10 -0.04 3.22 3.24 3hpiB1 THR 345 H -0.23 0.50 -0.17 -0.55 8.28 7.83 3hpiB1 THR 345 HA -0.09 -0.01 0.37 -0.75 4.39 3.91 3hpiB1 THR 345 HB -0.27 0.17 0.17 -0.04 4.32 4.35 3hpiB1 THR 345 HG23 -0.08 -0.02 -0.12 -0.04 1.22 0.95 3hpiB1 ALA 346 H -0.08 0.52 -0.14 -0.55 8.40 8.16 3hpiB1 ALA 346 HA -0.03 -0.02 0.39 -0.75 4.34 3.93 3hpiB1 ALA 346 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.36 3hpiB1 VAL 347 H 0.01 0.68 -0.05 -0.55 8.24 8.34 3hpiB1 VAL 347 HA 0.02 -0.05 0.39 -0.75 4.13 3.74 3hpiB1 VAL 347 HB 0.06 0.13 0.12 -0.04 2.12 2.39 3hpiB1 VAL 347 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.85 3hpiB1 VAL 347 HG23 0.11 0.00 0.01 -0.04 0.95 1.03 3hpiB1 ILE 348 H -0.00 0.63 -0.11 -0.55 8.25 8.22 3hpiB1 ILE 348 HA -0.00 0.04 0.41 -0.75 4.18 3.87 3hpiB1 ILE 348 HB -0.01 0.09 0.15 -0.04 1.89 2.08 3hpiB1 ILE 348 HG12 0.00 -0.03 0.07 -0.04 1.49 1.49 3hpiB1 ILE 348 HG13 0.01 0.17 0.11 -0.04 1.21 1.46 3hpiB1 ILE 348 HG23 -0.00 -0.03 -0.13 -0.04 0.93 0.73 3hpiB1 ILE 348 HD13 0.01 -0.02 0.01 -0.04 0.88 0.83 3hpiB1 ASN 349 H -0.02 0.67 -0.12 -0.55 8.53 8.51 3hpiB1 ASN 349 HA -0.01 -0.01 0.42 -0.75 4.76 4.41 3hpiB1 ASN 349 HB2 -0.01 0.09 0.14 -0.04 2.88 3.06 3hpiB1 ASN 349 HB3 -0.01 -0.10 -0.14 -0.04 2.79 2.50 3hpiB1 ASN 349 HD21 -0.02 -0.04 -0.07 -0.04 7.03 6.86 3hpiB1 ASN 349 HD22 -0.02 -0.05 -0.10 -0.04 7.74 7.53 3hpiB1 ALA 350 H -0.01 0.72 -0.00 -0.55 8.40 8.57 3hpiB1 ALA 350 HA -0.01 0.26 0.41 -0.75 4.34 4.25 3hpiB1 ALA 350 HB3 -0.01 -0.03 0.04 -0.04 1.41 1.37 3hpiB1 ALA 351 H -0.01 0.69 -0.05 -0.55 8.40 8.49 3hpiB1 ALA 351 HA -0.02 -0.02 0.42 -0.75 4.34 3.96 3hpiB1 ALA 351 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.44 3hpiB1 SER 352 H -0.01 0.41 -0.30 -0.55 8.46 8.02 3hpiB1 SER 352 HA -0.02 0.07 0.64 -0.75 4.49 4.43 3hpiB1 SER 352 HB2 -0.01 -0.07 0.13 -0.04 3.95 3.95 3hpiB1 SER 352 HB3 -0.01 0.05 0.11 -0.04 3.93 4.04 3hpiB1 GLY 353 H -0.01 0.35 -0.34 -0.55 8.43 7.89 3hpiB1 GLY 353 HA2 -0.01 0.05 0.34 -0.51 4.01 3.88 3hpiB1 GLY 353 HA3 -0.01 0.10 0.60 -0.51 4.01 4.18 3hpiB1 ARG 354 H -0.01 0.23 -0.14 -0.55 8.46 7.99 3hpiB1 ARG 354 HA -0.00 0.07 0.41 -0.75 4.34 4.06 3hpiB1 ARG 354 HB2 -0.01 0.04 0.13 -0.04 1.90 2.02 3hpiB1 ARG 354 HB3 -0.00 -0.05 0.01 -0.04 1.80 1.71 3hpiB1 ARG 354 HG2 -0.00 -0.02 0.04 -0.04 1.67 1.65 3hpiB1 ARG 354 HG3 -0.00 0.05 -0.04 -0.04 1.67 1.64 3hpiB1 ARG 354 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.14 3hpiB1 ARG 354 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 3hpiB1 GLN 355 H -0.01 0.34 -0.48 -0.55 8.47 7.78 3hpiB1 GLN 355 HA -0.00 0.09 0.50 -0.75 4.36 4.20 3hpiB1 GLN 355 HB2 -0.01 -0.07 -0.28 -0.04 2.15 1.75 3hpiB1 GLN 355 HB3 -0.00 -0.06 -0.10 -0.04 2.02 1.81 3hpiB1 GLN 355 HG2 -0.00 0.01 0.04 -0.04 2.40 2.41 3hpiB1 GLN 355 HG3 -0.00 0.11 -0.34 -0.04 2.39 2.11 3hpiB1 GLN 355 HE21 -0.00 0.03 -0.17 -0.04 6.97 6.80 3hpiB1 GLN 355 HE22 0.00 -0.02 -0.11 -0.04 7.69 7.52 3hpiB1 THR 356 H -0.00 0.09 0.11 -0.55 8.28 7.94 3hpiB1 THR 356 HA -0.00 0.23 0.53 -0.75 4.39 4.40 3hpiB1 THR 356 HB 0.00 -0.01 0.15 -0.04 4.32 4.42 3hpiB1 THR 356 HG23 0.00 0.06 0.06 -0.04 1.22 1.29 3hpiB1 VAL 357 H -0.00 0.23 0.18 -0.55 8.24 8.10 3hpiB1 VAL 357 HA -0.00 0.13 0.36 -0.75 4.13 3.86 3hpiB1 VAL 357 HB 0.00 -0.03 0.12 -0.04 2.12 2.17 3hpiB1 VAL 357 HG13 -0.00 0.03 -0.15 -0.04 0.97 0.80 3hpiB1 VAL 357 HG23 -0.01 0.03 -0.02 -0.04 0.95 0.92 3hpiB1 ASP 358 H 0.00 0.10 -0.16 -0.55 8.40 7.80 3hpiB1 ASP 358 HA 0.00 0.13 0.43 -0.75 4.63 4.44 3hpiB1 ASP 358 HB2 0.01 0.04 0.06 -0.04 2.71 2.77 3hpiB1 ASP 358 HB3 0.00 -0.02 0.03 -0.04 2.70 2.67 3hpiB1 GLU 359 H 0.00 0.07 -0.34 -0.55 8.60 7.79 3hpiB1 GLU 359 HA 0.00 0.09 0.46 -0.75 4.29 4.09 3hpiB1 GLU 359 HB2 0.00 -0.05 0.11 -0.04 2.09 2.11 3hpiB1 GLU 359 HB3 0.00 0.07 0.10 -0.04 1.99 2.12 3hpiB1 GLU 359 HG2 0.00 0.02 -0.10 -0.04 2.34 2.22 3hpiB1 GLU 359 HG3 0.00 0.01 0.04 -0.04 2.34 2.35 3hpiB1 ALA 360 H -0.00 0.63 -0.15 -0.55 8.40 8.34 3hpiB1 ALA 360 HA -0.01 0.04 0.33 -0.75 4.34 3.95 3hpiB1 ALA 360 HB3 -0.00 0.03 0.05 -0.04 1.41 1.44 3hpiB1 LEU 361 H 0.00 0.43 -0.24 -0.55 8.37 8.02 3hpiB1 LEU 361 HA 0.01 0.04 0.48 -0.75 4.35 4.13 3hpiB1 LEU 361 HB2 0.00 0.02 0.10 -0.04 1.64 1.73 3hpiB1 LEU 361 HB3 0.01 0.11 0.05 -0.04 1.64 1.77 3hpiB1 LEU 361 HG 0.01 0.12 0.04 -0.04 1.64 1.76 3hpiB1 LEU 361 HD13 -0.00 0.01 -0.15 -0.04 0.93 0.75 3hpiB1 LEU 361 HD23 0.04 0.02 -0.04 -0.04 0.89 0.87 3hpiB1 LYS 362 H 0.00 0.50 -0.15 -0.55 8.42 8.23 3hpiB1 LYS 362 HA 0.01 -0.00 0.44 -0.75 4.32 4.01 3hpiB1 LYS 362 HB2 0.01 0.09 0.22 -0.04 1.87 2.15 3hpiB1 LYS 362 HB3 0.01 -0.04 0.03 -0.04 1.79 1.75 3hpiB1 LYS 362 HG2 0.01 -0.05 0.07 -0.04 1.46 1.45 3hpiB1 LYS 362 HG3 0.01 0.09 0.13 -0.04 1.46 1.64 3hpiB1 LYS 362 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.57 3hpiB1 LYS 362 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 3hpiB1 LYS 362 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 3hpiB1 LYS 362 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 3hpiB1 ASP 363 H 0.00 0.55 -0.24 -0.55 8.40 8.16 3hpiB1 ASP 363 HA 0.01 0.02 0.45 -0.75 4.63 4.35 3hpiB1 ASP 363 HB2 -0.00 0.14 0.09 -0.04 2.71 2.90 3hpiB1 ASP 363 HB3 0.00 -0.03 -0.02 -0.04 2.70 2.61 3hpiB1 ALA 364 H -0.00 0.35 -0.27 -0.55 8.40 7.92 3hpiB1 ALA 364 HA -0.02 0.03 0.40 -0.75 4.34 4.00 3hpiB1 ALA 364 HB3 -0.02 0.02 0.02 -0.04 1.41 1.39 3hpiB1 GLN 365 H 0.01 0.67 -0.15 -0.55 8.47 8.45 3hpiB1 GLN 365 HA 0.01 -0.02 0.36 -0.75 4.36 3.96 3hpiB1 GLN 365 HB2 0.00 -0.05 0.04 -0.04 2.15 2.10 3hpiB1 GLN 365 HB3 0.01 0.16 0.15 -0.04 2.02 2.30 3hpiB1 GLN 365 HG2 0.01 0.02 -0.01 -0.04 2.40 2.38 3hpiB1 GLN 365 HG3 0.02 -0.01 -0.15 -0.04 2.39 2.21 3hpiB1 GLN 365 HE21 -0.01 0.14 0.18 -0.04 6.97 7.24 3hpiB1 GLN 365 HE22 0.02 0.04 0.07 -0.04 7.69 7.78 3hpiB1 THR 366 H 0.02 0.51 -0.17 -0.55 8.28 8.09 3hpiB1 THR 366 HA 0.03 -0.05 0.40 -0.75 4.39 4.02 3hpiB1 THR 366 HB 0.02 0.14 0.18 -0.04 4.32 4.62 3hpiB1 THR 366 HG23 0.03 -0.01 -0.09 -0.04 1.22 1.10 3hpiB1 ARG 367 H 0.03 0.59 -0.11 -0.55 8.46 8.42 3hpiB1 ARG 367 HA 0.06 -0.02 0.32 -0.75 4.34 3.94 3hpiB1 ARG 367 HB2 0.05 -0.01 0.11 -0.04 1.90 2.02 3hpiB1 ARG 367 HB3 0.04 0.11 0.13 -0.04 1.80 2.04 3hpiB1 ARG 367 HG2 0.15 -0.05 -0.03 -0.04 1.67 1.70 3hpiB1 ARG 367 HG3 0.13 0.02 -0.18 -0.04 1.67 1.60 3hpiB1 ARG 367 HD2 0.09 0.01 0.07 -0.04 3.22 3.35 3hpiB1 ARG 367 HD3 0.12 -0.02 0.01 -0.04 3.22 3.29 3hpiB1 ILE 368 H 0.05 0.35 -0.44 -0.55 8.25 7.66 3hpiB1 ILE 368 HA 0.11 0.03 0.53 -0.75 4.18 4.09 3hpiB1 ILE 368 HB 0.05 0.05 0.14 -0.04 1.89 2.09 3hpiB1 ILE 368 HG12 0.09 -0.07 -0.18 -0.04 1.49 1.28 3hpiB1 ILE 368 HG13 0.04 0.33 0.06 -0.04 1.21 1.60 3hpiB1 ILE 368 HG23 0.12 -0.02 -0.09 -0.04 0.93 0.90 3hpiB1 ILE 368 HD13 0.05 -0.06 -0.06 -0.04 0.88 0.76 3hpiB1 THR 369 H 0.06 0.61 0.15 -0.55 8.28 8.54 3hpiB1 THR 369 HA 0.10 0.16 0.85 -0.75 4.39 4.75 3hpiB1 THR 369 HB 0.06 -0.04 0.05 -0.04 4.32 4.35 3hpiB1 THR 369 HG23 0.08 -0.00 0.05 -0.04 1.22 1.30 3hpiB1 LYS 370 H 0.05 0.47 0.15 -0.55 8.42 8.54 3hpiB1 LYS 370 HA 0.04 0.16 0.66 -0.75 4.32 4.43 3hpiB1 LYS 370 HB2 0.03 -0.06 0.03 -0.04 1.87 1.83 3hpiB1 LYS 370 HB3 0.03 0.03 0.10 -0.04 1.79 1.91 3hpiB1 LYS 370 HG2 0.03 0.02 0.03 -0.04 1.46 1.49 3hpiB1 LYS 370 HG3 0.03 -0.01 0.04 -0.04 1.46 1.48 3hpiB1 LYS 370 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 3hpiB1 LYS 370 HD3 0.03 -0.01 0.00 -0.04 1.68 1.65 3hpiB1 LYS 370 HE2 0.02 0.01 -0.00 -0.04 2.99 2.98 3hpiB1 LYS 370 HE3 0.02 -0.00 0.00 -0.04 2.99 2.97